Structure

Physi-Chem Properties

Molecular Weight:  284.03
Volume:  271.34
LogP:  3.524
LogD:  1.887
LogS:  -4.092
# Rotatable Bonds:  1
TPSA:  111.9
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.625
Synthetic Accessibility Score:  2.235
Fsp3:  0.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.232
MDCK Permeability:  7.93943036114797e-06
Pgp-inhibitor:  0.022
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.063
20% Bioavailability (F20%):  0.131
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.096
Plasma Protein Binding (PPB):  98.09355926513672%
Volume Distribution (VD):  0.497
Pgp-substrate:  1.8051166534423828%

ADMET: Metabolism

CYP1A2-inhibitor:  0.371
CYP1A2-substrate:  0.06
CYP2C19-inhibitor:  0.033
CYP2C19-substrate:  0.039
CYP2C9-inhibitor:  0.481
CYP2C9-substrate:  0.056
CYP2D6-inhibitor:  0.114
CYP2D6-substrate:  0.088
CYP3A4-inhibitor:  0.126
CYP3A4-substrate:  0.068

ADMET: Excretion

Clearance (CL):  0.908
Half-life (T1/2):  0.615

ADMET: Toxicity

hERG Blockers:  0.028
Human Hepatotoxicity (H-HT):  0.297
Drug-inuced Liver Injury (DILI):  0.989
AMES Toxicity:  0.909
Rat Oral Acute Toxicity:  0.029
Maximum Recommended Daily Dose:  0.015
Skin Sensitization:  0.534
Carcinogencity:  0.62
Eye Corrosion:  0.003
Eye Irritation:  0.848
Respiratory Toxicity:  0.069

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Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC288089

Natural Product ID:  NPC288089
Common Name*:   Rhein
IUPAC Name:   4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Synonyms:   Rhein
Standard InCHIKey:  FCDLCPWAQCPTKC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
SMILES:  Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL418068
PubChem CID:   10168
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000018] Anthracenes
        • [CHEMONTID:0001911] Anthracenecarboxylic acids and derivatives
          • [CHEMONTID:0002424] Anthracenecarboxylic acids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. leaf n.a. DOI[10.1016/0031-9422(86)88033-5]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. stem n.a. DOI[10.1016/0031-9422(86)88033-5]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.lwt.2014.11.023]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota whole plant n.a. n.a. DOI[10.1016/j.tetlet.2016.12.029]
NPO12079 Dysoxylum cumingianum Species Meliaceae Eukaryota n.a. leaf n.a. DOI[10.1021/jo00051a050]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota rhizome n.a. n.a. PMID[10714491]
NPO21244 Delphinium nuttallianum Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[10978210]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[11076555]
NPO14520 Bassia muricata Species Chenopodiaceae Eukaryota n.a. aerial part n.a. PMID[11454355]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[11459643]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[11575955]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota leaves n.a. n.a. PMID[12568545]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota leaves n.a. n.a. PMID[12828478]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[1517743]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. root n.a. PMID[15520511]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota seeds n.a. n.a. PMID[15620254]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota seeds n.a. n.a. PMID[1624939]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. root n.a. PMID[16564530]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[17027268]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota stems Yunnan Province, China 2004 PMID[17253844]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. seed n.a. PMID[17345316]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota Stems purchased from Kyoungdong Oriental Herbal Market, Seoul, Korea 2006-APR PMID[18052323]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO21244 Delphinium nuttallianum Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[19012276]
NPO2188 Dendrobium candidum Species Orchidaceae Eukaryota n.a. stem n.a. PMID[19182417]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[19191562]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota Seeds n.a. n.a. PMID[19715321]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[19719093]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota Seeds n.a. n.a. PMID[19931461]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota stems n.a. n.a. PMID[20387902]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota Seeds n.a. n.a. PMID[2213033]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[22512738]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23403897]
NPO32491 rumex plants n.a. Polygonaceae Eukaryota n.a. n.a. n.a. PMID[23683594]
NPO32783 endophytic aspergillus Species n.a. n.a. n.a. n.a. n.a. PMID[23683594]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota roots n.a. n.a. PMID[24499304]
NPO23332 Dendrobium fimbriatum Species Orchidaceae Eukaryota stems n.a. n.a. PMID[25316316]
NPO19996 Caulerpa peltata Species Caulerpaceae Eukaryota n.a. n.a. n.a. PMID[25593390]
NPO31136 Cassia tora Species Fabaceae Eukaryota seeds n.a. n.a. PMID[26483136]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota Stems n.a. n.a. PMID[27310249]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota Whole Plants n.a. n.a. PMID[28093914]
NPO13237 Teucrium yemense Species n.a. n.a. Aerial Parts n.a. n.a. PMID[28581290]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[29359942]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[31291099]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[31944695]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots; Tubers n.a. n.a. PMID[7714535]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[8277318]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14014 Eriocheir sinensis Species Varunidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14304 Physalis alkekengi Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29780 Cassia mimosoides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20900 Dendrobium chrysotoxum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20490 Erythrophleum ivorense Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26917 Quercus rubra Species Fagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29776 Cassia acutifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20144 Lespedeza tomentosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31136 Cassia tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14304 Physalis alkekengi Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15297 Aconitum seravschanicum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17018 Salvia greggii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20144 Lespedeza tomentosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20490 Erythrophleum ivorense Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2228 Photinia serratifolia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13754 Tanacetum coccineum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20900 Dendrobium chrysotoxum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14014 Eriocheir sinensis Species Varunidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21691 Dillenia indica Species Dilleniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26917 Quercus rubra Species Fagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20490 Erythrophleum ivorense Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31579 Artemisia capillaries Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29780 Cassia mimosoides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31136 Cassia tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14014 Eriocheir sinensis Species Varunidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29776 Cassia acutifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14304 Physalis alkekengi Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20900 Dendrobium chrysotoxum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2188 Dendrobium candidum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23332 Dendrobium fimbriatum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15422 Carduus tenuiflorus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21376 Lupinus corymbosus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20947 Tagetes filifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14217 Adansonia grandidieri Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14304 Physalis alkekengi Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10216 Leptocereus quadricostatus Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7819.1 Epichloe festucae var. lolii Varieties Clavicipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24407 Bipolaris heveae Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18144 Metrodorea nigra Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19913 Rhynchophorus ferrugineus Species Curculionidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13403 Gadus morhua callarias Species Gadidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12108 Aizopsis selskiana Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11749 Eria mollis Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20560 Polyporus betulinus Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19996 Caulerpa peltata Species Caulerpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14932.1 Dalbergia lanceolaria subsp. paniculata Subspecies Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26917 Quercus rubra Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14412 Aphyllocladus denticulatus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20900 Dendrobium chrysotoxum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12477 Dodonaea viscosa Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20844 Sphaerella rosigena n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO14520 Bassia muricata Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22526 Justicia secunda Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25238 Rheum coreanum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12079 Dysoxylum cumingianum Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14104 Dendriopoterium menendezii Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21564 Senecio behnii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18867 Stephanitis takeyai Species Tingidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20353 Degenia velebitica Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19395 Nepeta granatensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20144 Lespedeza tomentosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4345 Caulocystis cephalornithos Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13421 Sphaerella laricina n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO14014 Eriocheir sinensis Species Varunidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2228 Photinia serratifolia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2198 Rivularia firma Species Rivulariaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO2188 Dendrobium candidum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO986 Rattus rattus Species Muridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10688 Flacourtia jangomas Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18287 Penicillium bilaiae Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20223 Rosa pomifera Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8386 Enceliopsis argophylla Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14800 Oophaga granulifera Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23332 Dendrobium fimbriatum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9752 Miliusa velutina Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13754 Tanacetum coccineum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17568 Balanophora laxiflora Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19818 Jacquemontia paniculata Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21244 Delphinium nuttallianum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13523 Neobalanocarpus heimii Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19512 Gleichenia quadripartita Species Gleicheniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19232 Anchusa azurea Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17018 Salvia greggii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16590 Cytophaga hutchinsoni Species Cytophagaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO14248 Mandragora autumnalis Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13454 Amphorogyne spicata Species Amphorogynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19037 Senecio praecox Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16572 Rhododendron dahuricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15297 Aconitum seravschanicum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21112 Chaetomium carinthiacum Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20625 Delphinium virgatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2631 Aster sedifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13246 Pinalia stricta Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO624 Isaria fumosorosea Species Cordycipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20490 Erythrophleum ivorense Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13716 Aconitum tasiromontanum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20753 Grangea maderaspatana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3894 Dendrobium nobile Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11580 Onobrychis arenaria Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10359 Chaiturus marrubiastrum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19671 Dipsacus azureus Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12252 Psychotria stachyoides Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3214 Lavandula vera Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20422 Albizia myriophylla Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21691 Dillenia indica Species Dilleniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1501 Senecio subdentatus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26393.1 Petunia integrifolia subsp. inflata Subspecies Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9448 Dictyopteris australis Species Dictyotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27737 Penicillium shearii Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22675 Helichrysum chionosphaerum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16142 Verbascum thapsiforme Species Scrophulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13237 Teucrium yemense Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO17856 Anaphalis lactea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT278 Individual Protein Cathepsin G Homo sapiens Inhibition = 22.0 % PMID[537606]
NPT306 Cell Line PC-3 Homo sapiens Inhibition = 54.2 % PMID[537608]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 13000.0 nM PMID[537611]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 12300.0 nM PMID[537611]
NPT1338 Individual Protein Sialidase 2 Homo sapiens IC50 = 130000.0 nM PMID[537613]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PMID[537614]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 12589.3 nM PMID[537616]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 12589.3 nM PMID[537616]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 3162.3 nM PMID[537615]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PMID[537616]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 14125.4 nM PMID[537615]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 79432.8 nM PMID[537614]
NPT2570 Individual Protein Protein-tyrosine phosphatase LC-PTP Homo sapiens IC50 = 19620.0 nM PMID[537616]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 50118.7 nM PMID[537614]
NPT1226 Individual Protein Caspase-7 Homo sapiens Potency = 25118.9 nM PMID[537616]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 15848.9 nM PMID[537616]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 15848.9 nM PMID[537614]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 501.2 nM PMID[537615]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 63095.7 nM PMID[537614]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 17782.8 nM PMID[537615]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 10000.0 nM PMID[537616]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency = 28183.8 nM PMID[537615]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[537614]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 12589.3 nM PMID[537616]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 56234.1 nM PMID[537615]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 35481.3 nM PMID[537615]
NPT1119 Individual Protein Arachidonate 12-lipoxygenase Homo sapiens Potency = 15848.9 nM PMID[537616]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 22334.2 nM PMID[537615]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 25118.9 nM PMID[537616]
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 79432.8 nM PMID[537616]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 31622.8 nM PMID[537616]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 35481.3 nM PMID[537616]
NPT277 Individual Protein Caspase-1 Homo sapiens Potency = 39810.7 nM PMID[537616]
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 11220.2 nM PMID[537616]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 35481.3 nM PMID[537615]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 28183.8 nM PMID[537614]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 10000.0 nM PMID[537614]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 125892.5 nM PMID[537615]
NPT3022 Individual Protein Thioredoxin reductase 2, mitochondrial Rattus norvegicus IC50 = 123000.0 nM PMID[537617]
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency n.a. 56234.1 nM PMID[537616]
NPT1005 Individual Protein Tumor susceptibility gene 101 protein Homo sapiens Potency n.a. 50118.7 nM PMID[537616]
NPT5718 Individual Protein Plectin Homo sapiens IC50 = 155815.3 nM PMID[537616]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 39810.7 nM PMID[537616]
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency n.a. 50118.7 nM PMID[537616]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 25118.9 nM PMID[537616]
NPT5718 Individual Protein Plectin Homo sapiens IC50 > 200000.0 nM PMID[537616]
NPT5718 Individual Protein Plectin Homo sapiens IC50 = 32104.8 nM PMID[537616]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 10000.0 nM PMID[537614]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 28183.8 nM PMID[537616]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 28183.8 nM PMID[537614]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 11220.2 nM PMID[537616]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 794.3 nM PMID[537618]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 3162.3 nM PMID[537614]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 50118.7 nM PMID[537616]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 25118.9 nM PMID[537614]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 15848.9 nM PMID[537616]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 25118.9 nM PMID[537614]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 11220.2 nM PMID[537614]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 50118.7 nM PMID[537614]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 29092.9 nM PMID[537616]
NPT1251 Individual Protein Mitochondrial peptide methionine sulfoxide reductase Bos taurus IC50 n.a. 155058.0 nM PMID[537616]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 33491.5 nM PMID[537614]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 22387.2 nM PMID[537616]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[537614]
NPT1417 Individual Protein Transcriptional regulator ERG Homo sapiens Potency n.a. 14125.4 nM PMID[537616]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 37578.0 nM PMID[537614]
NPT1005 Individual Protein Tumor susceptibility gene 101 protein Homo sapiens Potency n.a. 36587.9 nM PMID[537616]
NPT2749 Individual Protein Acetylcholinesterase Rattus norvegicus Inhibition < 10.0 % PMID[537623]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29092.9 nM PMID[537616]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 18356.4 nM PMID[537616]
NPT737 Cell Line HUVEC Homo sapiens IC50 = 89740.0 nM PMID[537625]
NPT393 Cell Line HCT-116 Homo sapiens IC50 > 100000.0 nM PMID[537625]
NPT165 Cell Line HeLa Homo sapiens IC50 > 100000.0 nM PMID[537625]
NPT3887 Cell Line CNE Homo sapiens IC50 > 100000.0 nM PMID[537625]
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000.0 nM PMID[537625]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 135000.0 nM PMID[537625]
NPT1310 Individual Protein Xanthine dehydrogenase Bos taurus Inhibition = 3.63 % PMID[537626]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 47443.6 nM PMID[537616]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 39810.7 nM PMID[537616]
NPT105 Individual Protein Muscleblind-like protein 1 Homo sapiens Potency n.a. 2511.9 nM PMID[537616]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 35481.3 nM PMID[537614]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 39810.7 nM PMID[537616]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 316.2 nM PMID[537615]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 > 10000.0 nM PMID[537628]
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens IC50 = 17000.0 nM PMID[537628]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Inhibition = 40.8 % PMID[537628]
NPT165 Cell Line HeLa Homo sapiens IC50 = 92200.0 nM PMID[537629]
NPT81 Cell Line A549 Homo sapiens IC50 = 95800.0 nM PMID[537629]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus IC50 = 637.0 nM PMID[537633]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 > 10000.0 nM PMID[537633]
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens IC50 = 17000.0 nM PMID[537633]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 100800.0 nM PMID[537634]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 115700.0 nM PMID[537634]
NPT81 Cell Line A549 Homo sapiens IC50 = 120400.0 nM PMID[537634]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 105700.0 nM PMID[537634]
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 120270.0 nM PMID[537634]
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 136190.0 nM PMID[537634]
NPT81 Cell Line A549 Homo sapiens IC50 = 80000.0 nM PMID[537634]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 100000.0 nM PMID[537634]
NPT2422 Cell Line SCC-4 Homo sapiens IC50 = 58000.0 nM PMID[537634]
NPT515 Cell Line SGC-7901 Homo sapiens IC50 = 150000.0 nM PMID[537634]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 710000.0 nM PMID[537634]
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 110000.0 nM PMID[537634]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 130000.0 nM PMID[537634]
NPT496 Individual Protein Alpha-L-fucosidase 1 Bos taurus IC50 = 32000.0 nM PMID[537642]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 25056 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 11287.5 nM PubChem BioAssay data set
NPT35 Others n.a. LogP = 2.37 n.a. PMID[537604]
NPT2 Others Unspecified Inhibition = 3.0 % PMID[537605]
NPT544 Protein Family Estrogen receptor Homo sapiens Control = 96.0 % PMID[537607]
NPT544 Protein Family Estrogen receptor Homo sapiens Control = 97.3 % PMID[537607]
NPT544 Protein Family Estrogen receptor Homo sapiens Control = 99.5 % PMID[537607]
NPT637 Organism Fusarium oxysporum Fusarium oxysporum Inhibition = 39.75 % PMID[537608]
NPT1276 Organism Gibberella zeae Gibberella zeae Inhibition = 33.39 % PMID[537608]
NPT825 Organism Phytophthora infestans Phytophthora infestans Inhibition = 39.51 % PMID[537608]
NPT878 Organism Streptococcus mutans Streptococcus mutans MIC = 10.0 ug.mL-1 PMID[537609]
NPT878 Organism Streptococcus mutans Streptococcus mutans Inhibition = 75.2 % PMID[537609]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 0.25 mg/ml PMID[537610]
NPT2 Others Unspecified Ratio IC50 = 9.3 n.a. PMID[537613]
NPT2 Others Unspecified IC50 = 14000.0 nM PMID[537613]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[537615]
NPT2 Others Unspecified Potency = 7943.3 nM PMID[537615]
NPT2264 Protein Family Heat shock protein HSP90 Homo sapiens IC50 = 3339.3 nM PMID[537616]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 2818.4 nM PMID[537616]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PMID[537615]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[537614]
NPT795 Individual Protein Zinc finger protein mex-5 Caenorhabditis elegans EC50 = 21569.0 nM PMID[537616]
NPT2 Others Unspecified EC50 > 110000.0 nM PMID[537616]
NPT2 Others Unspecified EC50 = 5190.0 nM PMID[537616]
NPT2 Others Unspecified EC50 = 19800.0 nM PMID[537616]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 12589.3 nM PMID[537616]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 12589.3 nM PMID[537615]
NPT797 Individual Protein Cytoplasmic zinc-finger protein Caenorhabditis elegans EC50 = 29176.0 nM PMID[537616]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus IC50 = 84000.0 nM PMID[537617]
NPT2 Others Unspecified Potency n.a. 8199.5 nM PMID[537616]
NPT2 Others Unspecified Potency n.a. 1835.6 nM PMID[537616]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 39810.7 nM PMID[537616]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 50118.7 nM PMID[537616]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 100000.0 nM PMID[537616]
NPT9 Individual Protein DNA polymerase eta Homo sapiens Potency n.a. 50118.7 nM PMID[537616]
NPT2 Others Unspecified Potency n.a. 12589.3 nM PMID[537616]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 2511.9 nM PMID[537614]
NPT29 Organism Rattus norvegicus Rattus norvegicus T1/2 = 2.771 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus Tmax = 2.917 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus Cmax = 0.291 ug.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus AUC = 1178.0 ng.hr.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus AUC = 1394.0 ng.hr.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus MRT = 4.291 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus MRT = 5.699 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus T1/2 = 1.239 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus Tmax = 2.035 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus Cmax = 0.432 ug.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus AUC = 1166.0 ng.hr.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus AUC = 1379.0 ng.hr.mL-1 PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus MRT = 2.918 hr PMID[537619]
NPT29 Organism Rattus norvegicus Rattus norvegicus MRT = 3.782 hr PMID[537619]
NPT2 Others Unspecified Potency n.a. 28183.8 nM PMID[537616]
NPT2 Others Unspecified Potency n.a. 5308.0 nM PMID[537614]
NPT821 Individual Protein Werner syndrome ATP-dependent helicase Homo sapiens Potency n.a. 26679.5 nM PMID[537616]
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency n.a. 15848.9 nM PMID[537616]
NPT2 Others Unspecified Potency n.a. 8412.7 nM PMID[537614]
NPT35 Others n.a. LogP = 0.2402 n.a. PMID[537620]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera LC50 = 606.5 ppm PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera mortality = 67.5 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera mortality = 50.0 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera mortality = 32.5 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera mortality = 22.5 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura AFI = 56.79 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura AFI = 40.85 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura AFI = 33.05 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura AFI = 27.28 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera AFI = 76.13 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera AFI = 59.98 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera AFI = 55.06 % PMID[537622]
NPT3915 Organism Helicoverpa armigera Helicoverpa armigera AFI = 47.82 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura LC50 = 1192.55 ppm PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 36.25 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 21.25 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 15.0 % PMID[537622]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality = 0.0 % PMID[537622]
NPT2 Others Unspecified Potency n.a. 18356.4 nM PMID[537616]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 25929.0 nM PMID[537616]
NPT1514 Uncleic Acid DNA Bos taurus Delta Tm = 2.0 degrees C PMID[537625]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 28310.0 nM PMID[537625]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 62500.0 nM PMID[537625]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 27282.4 nM PMID[537627]
NPT2 Others Unspecified Potency n.a. 17782.8 nM PMID[537616]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 21671.2 nM PMID[537627]
NPT9 Individual Protein DNA polymerase eta Homo sapiens Potency n.a. 75686.3 nM PMID[537616]
NPT610 Others Molecular identity unknown Potency n.a. 35481.3 nM PMID[537614]
NPT831 Individual Protein Serine/threonine-protein kinase PLK1 Homo sapiens Potency n.a. 21192.3 nM PMID[537616]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 24315.5 nM PMID[537627]
NPT2 Others Unspecified Potency n.a. 12589.3 nM PMID[537618]
NPT707 Individual Protein NAD-dependent protein deacylase sirtuin-5, mitochondrial Homo sapiens AC50 > 30000.0 nM PMID[537616]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 4256.2 nM PMID[537616]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 67015.8 nM PMID[537616]
NPT35 Others n.a. permeability = 2.7 ucm/s PMID[537628]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Inhibition = 49.9 % PMID[537628]
NPT2 Others Unspecified Potency n.a. 39810.7 nM PMID[537616]
NPT2 Others Unspecified Inhibition = 47.0 % PMID[537631]
NPT32 Organism Mus musculus Mus musculus Activity = 97.0 % PMID[537631]
NPT35 Others n.a. Solubility = 45.6 ug.mL-1 PMID[537634]
NPT2 Others Unspecified IC50 = 140000.0 nM PMID[537634]
NPT32 Organism Mus musculus Mus musculus Inhibition = 65.52 % PMID[537635]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -6.58 % PMID[537636]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 23.71 % PMID[537638]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -6.089 % PMID[537639]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.16 % PMID[537640]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.06 % PMID[537641]
NPT2 Others Unspecified IC50 = 5680.0 nM PMID[537642]
NPT2 Others Unspecified IC50 = 26430.0 nM PMID[537642]
NPT24816 SINGLE PROTEIN Alpha-mannosidase Canavalia ensiformis Inhibition < 50.0 % PMID[537642]
NPT2 Others Unspecified Potency n.a. 5042 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 39711.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19902.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2505.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63474.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15944.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 44556.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4493.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12664.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56093.4 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 11287.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11287.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 20072.4 nM PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC288089 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9474 High Similarity NPC26924
0.9403 High Similarity NPC315578
0.9385 High Similarity NPC70622
0.9375 High Similarity NPC282923
0.9333 High Similarity NPC290550
0.9313 High Similarity NPC115458
0.9308 High Similarity NPC205992
0.9291 High Similarity NPC103540
0.9254 High Similarity NPC4214
0.9248 High Similarity NPC272268
0.9231 High Similarity NPC199253
0.9231 High Similarity NPC136588
0.9173 High Similarity NPC161632
0.9154 High Similarity NPC99731
0.9134 High Similarity NPC375356
0.9118 High Similarity NPC183345
0.9111 High Similarity NPC13715
0.907 High Similarity NPC96915
0.9062 High Similarity NPC173978
0.9062 High Similarity NPC142956
0.9055 High Similarity NPC300274
0.903 High Similarity NPC80035
0.9023 High Similarity NPC52407
0.8978 High Similarity NPC96421
0.8978 High Similarity NPC225243
0.8963 High Similarity NPC474813
0.8963 High Similarity NPC472308
0.8939 High Similarity NPC31799
0.8939 High Similarity NPC31539
0.8931 High Similarity NPC48248
0.8923 High Similarity NPC3224
0.8921 High Similarity NPC66593
0.8897 High Similarity NPC53414
0.8897 High Similarity NPC245923
0.8897 High Similarity NPC53206
0.8889 High Similarity NPC283088
0.8881 High Similarity NPC225051
0.8881 High Similarity NPC53896
0.8881 High Similarity NPC315520
0.8873 High Similarity NPC471907
0.8865 High Similarity NPC147250
0.8864 High Similarity NPC146647
0.8864 High Similarity NPC34414
0.8849 High Similarity NPC193555
0.8849 High Similarity NPC73061
0.8832 High Similarity NPC61398
0.8832 High Similarity NPC416
0.8824 High Similarity NPC155211
0.8824 High Similarity NPC254847
0.8815 High Similarity NPC44437
0.8806 High Similarity NPC58685
0.8803 High Similarity NPC119767
0.8797 High Similarity NPC55949
0.8788 High Similarity NPC95537
0.8779 High Similarity NPC231774
0.8769 High Similarity NPC236189
0.8768 High Similarity NPC190457
0.8768 High Similarity NPC242994
0.8768 High Similarity NPC143438
0.8768 High Similarity NPC138099
0.876 High Similarity NPC307174
0.8759 High Similarity NPC471905
0.8759 High Similarity NPC471452
0.8741 High Similarity NPC314048
0.8732 High Similarity NPC314437
0.8731 High Similarity NPC17083
0.8722 High Similarity NPC278928
0.8714 High Similarity NPC257644
0.8705 High Similarity NPC169452
0.8705 High Similarity NPC181560
0.8676 High Similarity NPC50924
0.8652 High Similarity NPC471682
0.8643 High Similarity NPC124365
0.8633 High Similarity NPC1268
0.8626 High Similarity NPC310540
0.8623 High Similarity NPC305060
0.8623 High Similarity NPC62272
0.8623 High Similarity NPC147418
0.8615 High Similarity NPC91478
0.8613 High Similarity NPC258502
0.8603 High Similarity NPC48036
0.8603 High Similarity NPC267205
0.8603 High Similarity NPC254603
0.8603 High Similarity NPC294226
0.8593 High Similarity NPC244699
0.8593 High Similarity NPC93015
0.8593 High Similarity NPC474517
0.8593 High Similarity NPC72669
0.8582 High Similarity NPC239136
0.8582 High Similarity NPC474300
0.8582 High Similarity NPC19631
0.8581 High Similarity NPC474861
0.8551 High Similarity NPC193358
0.8551 High Similarity NPC141934
0.8551 High Similarity NPC118919
0.855 High Similarity NPC275145
0.854 High Similarity NPC287604
0.854 High Similarity NPC161964
0.854 High Similarity NPC472262
0.8538 High Similarity NPC120545
0.8531 High Similarity NPC471683
0.8529 High Similarity NPC309430
0.8527 High Similarity NPC285829
0.8527 High Similarity NPC206778
0.8521 High Similarity NPC476473
0.8519 High Similarity NPC198305
0.8511 High Similarity NPC305845
0.8511 High Similarity NPC204045
0.8511 High Similarity NPC246638
0.8504 High Similarity NPC158157
0.8496 Intermediate Similarity NPC160499
0.8496 Intermediate Similarity NPC1991
0.8496 Intermediate Similarity NPC306765
0.8493 Intermediate Similarity NPC205766
0.8485 Intermediate Similarity NPC68756
0.8485 Intermediate Similarity NPC152525
0.8478 Intermediate Similarity NPC72918
0.8473 Intermediate Similarity NPC283514
0.8472 Intermediate Similarity NPC300540
0.8462 Intermediate Similarity NPC244691
0.8462 Intermediate Similarity NPC79627
0.8462 Intermediate Similarity NPC471906
0.8462 Intermediate Similarity NPC21599
0.8462 Intermediate Similarity NPC193703
0.8451 Intermediate Similarity NPC135524
0.8446 Intermediate Similarity NPC218870
0.8446 Intermediate Similarity NPC470408
0.8446 Intermediate Similarity NPC474824
0.8446 Intermediate Similarity NPC182921
0.844 Intermediate Similarity NPC203063
0.8429 Intermediate Similarity NPC61590
0.8425 Intermediate Similarity NPC70764
0.8417 Intermediate Similarity NPC191976
0.8417 Intermediate Similarity NPC474311
0.8417 Intermediate Similarity NPC86524
0.8417 Intermediate Similarity NPC315275
0.8406 Intermediate Similarity NPC282780
0.8406 Intermediate Similarity NPC166480
0.8406 Intermediate Similarity NPC12070
0.8397 Intermediate Similarity NPC198336
0.8394 Intermediate Similarity NPC242358
0.8394 Intermediate Similarity NPC246693
0.8394 Intermediate Similarity NPC110609
0.8392 Intermediate Similarity NPC238629
0.8389 Intermediate Similarity NPC66029
0.8389 Intermediate Similarity NPC318270
0.8382 Intermediate Similarity NPC475741
0.838 Intermediate Similarity NPC477275
0.837 Intermediate Similarity NPC237225
0.8369 Intermediate Similarity NPC306835
0.8369 Intermediate Similarity NPC476477
0.8369 Intermediate Similarity NPC256463
0.8369 Intermediate Similarity NPC299405
0.8369 Intermediate Similarity NPC295339
0.8369 Intermediate Similarity NPC111422
0.8369 Intermediate Similarity NPC471602
0.8369 Intermediate Similarity NPC216312
0.8369 Intermediate Similarity NPC29771
0.8359 Intermediate Similarity NPC108288
0.8358 Intermediate Similarity NPC473751
0.8346 Intermediate Similarity NPC234890
0.8346 Intermediate Similarity NPC74507
0.8345 Intermediate Similarity NPC249272
0.8333 Intermediate Similarity NPC297193
0.8333 Intermediate Similarity NPC244351
0.8333 Intermediate Similarity NPC193169
0.8333 Intermediate Similarity NPC114183
0.8333 Intermediate Similarity NPC48762
0.8333 Intermediate Similarity NPC171968
0.8322 Intermediate Similarity NPC469520
0.8322 Intermediate Similarity NPC474961
0.8322 Intermediate Similarity NPC69755
0.8321 Intermediate Similarity NPC472046
0.831 Intermediate Similarity NPC327916
0.831 Intermediate Similarity NPC32749
0.831 Intermediate Similarity NPC147542
0.831 Intermediate Similarity NPC37992
0.831 Intermediate Similarity NPC241349
0.831 Intermediate Similarity NPC42262
0.831 Intermediate Similarity NPC220496
0.8308 Intermediate Similarity NPC232178
0.8296 Intermediate Similarity NPC471530
0.8288 Intermediate Similarity NPC37709
0.8281 Intermediate Similarity NPC161304
0.8278 Intermediate Similarity NPC317580
0.8278 Intermediate Similarity NPC197326
0.8278 Intermediate Similarity NPC263483
0.8276 Intermediate Similarity NPC34482
0.8273 Intermediate Similarity NPC1249
0.8273 Intermediate Similarity NPC270899
0.8271 Intermediate Similarity NPC477153
0.8264 Intermediate Similarity NPC53016
0.8252 Intermediate Similarity NPC471444
0.8252 Intermediate Similarity NPC257003
0.8252 Intermediate Similarity NPC187843
0.8248 Intermediate Similarity NPC108129
0.8244 Intermediate Similarity NPC473662
0.8244 Intermediate Similarity NPC216297
0.8244 Intermediate Similarity NPC7151
0.8239 Intermediate Similarity NPC103337

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC288089 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9291 High Similarity NPD1470 Approved
0.8976 High Similarity NPD1201 Approved
0.8824 High Similarity NPD1509 Clinical (unspecified phase)
0.8811 High Similarity NPD3226 Approved
0.8623 High Similarity NPD5406 Approved
0.8623 High Similarity NPD5408 Approved
0.8623 High Similarity NPD5404 Approved
0.8623 High Similarity NPD5405 Approved
0.8359 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.8298 Intermediate Similarity NPD2346 Discontinued
0.8082 Intermediate Similarity NPD7390 Discontinued
0.8015 Intermediate Similarity NPD1164 Approved
0.7872 Intermediate Similarity NPD943 Approved
0.7857 Intermediate Similarity NPD2313 Discontinued
0.7857 Intermediate Similarity NPD3764 Approved
0.7834 Intermediate Similarity NPD6232 Discontinued
0.7799 Intermediate Similarity NPD7473 Discontinued
0.7785 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD2935 Discontinued
0.7655 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7652 Intermediate Similarity NPD5951 Approved
0.7651 Intermediate Similarity NPD3300 Phase 2
0.7597 Intermediate Similarity NPD9266 Approved
0.7597 Intermediate Similarity NPD74 Approved
0.7568 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD2799 Discontinued
0.7519 Intermediate Similarity NPD9264 Approved
0.7519 Intermediate Similarity NPD9267 Approved
0.7519 Intermediate Similarity NPD9263 Approved
0.75 Intermediate Similarity NPD7819 Suspended
0.7434 Intermediate Similarity NPD2534 Approved
0.7434 Intermediate Similarity NPD2533 Approved
0.7434 Intermediate Similarity NPD2532 Approved
0.7415 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7415 Intermediate Similarity NPD1510 Phase 2
0.7407 Intermediate Similarity NPD9493 Approved
0.74 Intermediate Similarity NPD3750 Approved
0.74 Intermediate Similarity NPD7003 Approved
0.7397 Intermediate Similarity NPD1607 Approved
0.7385 Intermediate Similarity NPD2342 Discontinued
0.7385 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD1203 Approved
0.7372 Intermediate Similarity NPD7411 Suspended
0.7365 Intermediate Similarity NPD1551 Phase 2
0.7365 Intermediate Similarity NPD8312 Approved
0.7365 Intermediate Similarity NPD8313 Approved
0.7358 Intermediate Similarity NPD3749 Approved
0.7355 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD8150 Discontinued
0.7324 Intermediate Similarity NPD2798 Approved
0.7319 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD3019 Approved
0.7315 Intermediate Similarity NPD1471 Phase 3
0.7305 Intermediate Similarity NPD1283 Approved
0.7267 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD1240 Approved
0.7259 Intermediate Similarity NPD9281 Approved
0.7251 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6959 Discontinued
0.7209 Intermediate Similarity NPD9261 Approved
0.7208 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD2344 Approved
0.7195 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD2932 Approved
0.7171 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD9269 Phase 2
0.7152 Intermediate Similarity NPD1549 Phase 2
0.7143 Intermediate Similarity NPD1511 Approved
0.7134 Intermediate Similarity NPD7458 Discontinued
0.7132 Intermediate Similarity NPD1932 Approved
0.7125 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD411 Approved
0.7123 Intermediate Similarity NPD3268 Approved
0.7122 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD9268 Approved
0.7111 Intermediate Similarity NPD7635 Approved
0.7097 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD447 Suspended
0.7092 Intermediate Similarity NPD1281 Approved
0.7089 Intermediate Similarity NPD4380 Phase 2
0.7086 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD7768 Phase 2
0.7077 Intermediate Similarity NPD1929 Approved
0.7077 Intermediate Similarity NPD1930 Approved
0.7077 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD4308 Phase 3
0.7067 Intermediate Similarity NPD3748 Approved
0.7066 Intermediate Similarity NPD5844 Phase 1
0.7063 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD1512 Approved
0.705 Intermediate Similarity NPD9545 Approved
0.7042 Intermediate Similarity NPD9717 Approved
0.7042 Intermediate Similarity NPD1608 Approved
0.7037 Intermediate Similarity NPD7075 Discontinued
0.7013 Intermediate Similarity NPD2309 Approved
0.7006 Intermediate Similarity NPD7177 Discontinued
0.6972 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6959 Remote Similarity NPD6663 Approved
0.6957 Remote Similarity NPD1465 Phase 2
0.6957 Remote Similarity NPD7096 Clinical (unspecified phase)
0.695 Remote Similarity NPD4626 Approved
0.6948 Remote Similarity NPD8166 Discontinued
0.6948 Remote Similarity NPD4628 Phase 3
0.6948 Remote Similarity NPD6398 Clinical (unspecified phase)
0.694 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6939 Remote Similarity NPD7008 Discontinued
0.6923 Remote Similarity NPD4878 Approved
0.6918 Remote Similarity NPD5736 Approved
0.6914 Remote Similarity NPD5402 Approved
0.6901 Remote Similarity NPD3023 Approved
0.6901 Remote Similarity NPD3026 Approved
0.6897 Remote Similarity NPD3267 Approved
0.6897 Remote Similarity NPD3266 Approved
0.6894 Remote Similarity NPD1934 Approved
0.6893 Remote Similarity NPD6534 Approved
0.6893 Remote Similarity NPD6535 Approved
0.6879 Remote Similarity NPD3025 Approved
0.6879 Remote Similarity NPD1651 Approved
0.6879 Remote Similarity NPD3024 Approved
0.6879 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6599 Discontinued
0.6871 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6868 Remote Similarity NPD7435 Discontinued
0.6867 Remote Similarity NPD5711 Approved
0.6867 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6867 Remote Similarity NPD5710 Approved
0.6867 Remote Similarity NPD230 Phase 1
0.6853 Remote Similarity NPD1611 Approved
0.6852 Remote Similarity NPD2801 Approved
0.6846 Remote Similarity NPD520 Approved
0.6842 Remote Similarity NPD6559 Discontinued
0.6839 Remote Similarity NPD3400 Discontinued
0.6836 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6836 Remote Similarity NPD6213 Phase 3
0.6836 Remote Similarity NPD6212 Phase 3
0.6835 Remote Similarity NPD6273 Approved
0.6831 Remote Similarity NPD8320 Phase 1
0.6831 Remote Similarity NPD17 Approved
0.6831 Remote Similarity NPD8319 Approved
0.6822 Remote Similarity NPD288 Approved
0.6815 Remote Similarity NPD2329 Discontinued
0.681 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6805 Remote Similarity NPD7893 Clinical (unspecified phase)
0.68 Remote Similarity NPD4307 Phase 2
0.68 Remote Similarity NPD2979 Phase 3
0.6797 Remote Similarity NPD688 Clinical (unspecified phase)
0.6796 Remote Similarity NPD6778 Approved
0.6796 Remote Similarity NPD6782 Approved
0.6796 Remote Similarity NPD6779 Approved
0.6796 Remote Similarity NPD6781 Approved
0.6796 Remote Similarity NPD6776 Approved
0.6796 Remote Similarity NPD6777 Approved
0.6796 Remote Similarity NPD6780 Approved
0.6795 Remote Similarity NPD6190 Approved
0.6792 Remote Similarity NPD920 Approved
0.679 Remote Similarity NPD6801 Discontinued
0.6781 Remote Similarity NPD2797 Approved
0.6778 Remote Similarity NPD7699 Phase 2
0.6778 Remote Similarity NPD7700 Phase 2
0.6774 Remote Similarity NPD1243 Approved
0.6774 Remote Similarity NPD2800 Approved
0.6772 Remote Similarity NPD642 Clinical (unspecified phase)
0.6767 Remote Similarity NPD164 Approved
0.6767 Remote Similarity NPD1237 Approved
0.6763 Remote Similarity NPD497 Approved
0.6757 Remote Similarity NPD6832 Phase 2
0.6744 Remote Similarity NPD5031 Approved
0.6744 Remote Similarity NPD844 Approved
0.6744 Remote Similarity NPD5027 Approved
0.6744 Remote Similarity NPD5029 Approved
0.6735 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6727 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6719 Remote Similarity NPD1202 Approved
0.6718 Remote Similarity NPD2066 Phase 3
0.6713 Remote Similarity NPD2286 Discontinued
0.6712 Remote Similarity NPD3225 Approved
0.6712 Remote Similarity NPD1876 Approved
0.6709 Remote Similarity NPD6799 Approved
0.6707 Remote Similarity NPD3817 Phase 2
0.6706 Remote Similarity NPD3818 Discontinued
0.6691 Remote Similarity NPD498 Approved
0.6691 Remote Similarity NPD496 Approved
0.6691 Remote Similarity NPD495 Approved
0.669 Remote Similarity NPD3972 Approved
0.6688 Remote Similarity NPD6099 Approved
0.6688 Remote Similarity NPD6100 Approved
0.6688 Remote Similarity NPD2796 Approved
0.6687 Remote Similarity NPD5403 Approved
0.6686 Remote Similarity NPD5953 Discontinued
0.6685 Remote Similarity NPD7696 Phase 3
0.6685 Remote Similarity NPD7697 Approved
0.6685 Remote Similarity NPD7698 Approved
0.6667 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6667 Remote Similarity NPD289 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5401 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data