Structure

Physi-Chem Properties

Molecular Weight:  168.04
Volume:  162.983
LogP:  0.006
LogD:  0.44
LogS:  -1.976
# Rotatable Bonds:  2
TPSA:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.552
Synthetic Accessibility Score:  2.52
Fsp3:  0.25
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.454
MDCK Permeability:  2.4576746000093408e-05
Pgp-inhibitor:  0.166
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.009
20% Bioavailability (F20%):  0.998
30% Bioavailability (F30%):  0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.265
Plasma Protein Binding (PPB):  84.0085220336914%
Volume Distribution (VD):  0.938
Pgp-substrate:  6.45886754989624%

ADMET: Metabolism

CYP1A2-inhibitor:  0.932
CYP1A2-substrate:  0.896
CYP2C19-inhibitor:  0.572
CYP2C19-substrate:  0.758
CYP2C9-inhibitor:  0.116
CYP2C9-substrate:  0.129
CYP2D6-inhibitor:  0.159
CYP2D6-substrate:  0.179
CYP3A4-inhibitor:  0.012
CYP3A4-substrate:  0.266

ADMET: Excretion

Clearance (CL):  5.793
Half-life (T1/2):  0.83

ADMET: Toxicity

hERG Blockers:  0.004
Human Hepatotoxicity (H-HT):  0.939
Drug-inuced Liver Injury (DILI):  0.117
AMES Toxicity:  0.685
Rat Oral Acute Toxicity:  0.822
Maximum Recommended Daily Dose:  0.868
Skin Sensitization:  0.96
Carcinogencity:  0.835
Eye Corrosion:  0.442
Eye Irritation:  0.973
Respiratory Toxicity:  0.877

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

  Natural Product: NPC110396

Natural Product ID:  NPC110396
Common Name*:   2,6-Dimethoxyquinone
IUPAC Name:   2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Synonyms:   NSC-56336
Standard InCHIKey:  OLBNOBQOQZRLMP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
SMILES:  COC1=CC(=O)C=C(C1=O)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL448515
PubChem CID:   68262
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0001831] Carbonyl compounds
          • [CHEMONTID:0000118] Ketones
            • [CHEMONTID:0003487] Cyclic ketones
              • [CHEMONTID:0002495] Quinones
                • [CHEMONTID:0002384] Benzoquinones
                  • [CHEMONTID:0002494] P-benzoquinones

*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
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/0031-9422(90)85349-K]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. DOI[10.1186/1471-2202-6-1]
NPO19242 Eucalyptus albens Species Myrtaceae Eukaryota flowers n.a. n.a. PMID[10075775]
NPO11164 Renealmia alpinia Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[10479331]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[10579865]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. leaf n.a. PMID[10716597]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[10757718]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. PMID[10993146]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[11374948]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[11551759]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[11561442]
NPO31494 Acanthopanax senticosus n.a. n.a. n.a. n.a. leaf n.a. PMID[11816040]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. Tsukuba, Japan 1998-JUN PMID[12381108]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota roots n.a. n.a. PMID[12398547]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[12579877]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[1375626]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[1375626]
NPO19436 Annona cherimola Species Annonaceae Eukaryota Seeds n.a. n.a. PMID[15387664]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[1602302]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[1602302]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[16864458]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota roots n.a. n.a. PMID[16989518]
NPO31494 Acanthopanax senticosus n.a. n.a. n.a. n.a. n.a. n.a. PMID[17125224]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[17250858]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[17265278]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. root n.a. PMID[18164718]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. leaf n.a. PMID[1823717]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[1823717]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota Stems; Barks n.a. n.a. PMID[18303853]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota stem bark n.a. n.a. PMID[18303853]
NPO19083 Alstonia angustiloba Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[18524603]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[18554602]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. bark n.a. PMID[18996177]
NPO17186 Sibiraea angustata Species Rosaceae Eukaryota n.a. aerial part n.a. PMID[19252323]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[20853876]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. whole plant n.a. PMID[21214467]
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota n.a. stem n.a. PMID[21443171]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[21486005]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota root n.a. n.a. PMID[21486005]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[21514608]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota dried roots purchased from Sichuan Neautus Traditional Chinese Medicine Co. Ltd. (Chengdu, P.R. China) n.a. PMID[22148431]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota leaves n.a. n.a. PMID[23268606]
NPO18602 Melampodium leucanthum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[23501116]
NPO19747 Maytenus emarginata Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[2380715]
NPO19747 Maytenus emarginata Species Celastraceae Eukaryota n.a. stem n.a. PMID[2380715]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[23852638]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. leaf n.a. PMID[24197199]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. PMID[24254087]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[24549173]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[24963543]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[25237706]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. bark n.a. PMID[2534610]
NPO18602 Melampodium leucanthum Species Asteraceae Eukaryota leaves and branches San Antonio, Texas 2004-JUN PMID[25685941]
NPO18602 Melampodium leucanthum Species Asteraceae Eukaryota leaves and branches n.a. n.a. PMID[25685941]
NPO17296 Beesia calthifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[26238319]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. PMID[2816380]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[28485933]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota Leaves n.a. n.a. PMID[29355322]
NPO18676 Clerodendrum trichotomum Species Lamiaceae Eukaryota Roots n.a. n.a. PMID[29924604]
NPO1534 Jatropha gossypiifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[30106289]
NPO31494 Acanthopanax senticosus n.a. n.a. n.a. Barks Iksan, Chunbuk, Korea n.a. PMID[3127544]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota Leaves n.a. n.a. PMID[31556299]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. PMID[31861466]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. root n.a. PMID[547813]
NPO40265 Peddiea fischeri Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[6875580]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[7102323]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[7304185]
NPO19747 Maytenus emarginata Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[8176403]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[8699928]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[8722541]
NPO11164 Renealmia alpinia Species Zingiberaceae Eukaryota n.a. Suriname rainforest n.a. PMID[9428162]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. root n.a. Database[Article]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19436 Annona cherimola Species Annonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19436 Annona cherimola Species Annonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19436 Annona cherimola Species Annonaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29532 Vigna angularis Species Fabaceae Eukaryota Leaf Diffusate n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29532 Vigna angularis Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO19436 Annona cherimola Species Annonaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10597 Fructus syzygii n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO19614 Erica cinerea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13501 Gynura segetum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9661 Fraxinus szaboana Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1783 Euonymus fortunei Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18765 Juniperus scopulorum Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13737 Tephroseris kirilowii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18131 Micromelum falcatum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31494 Acanthopanax senticosus n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO14941 Delphinium tricorne Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16481 Xanthium canadense Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15215 Hypericum androsaemum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18492 Prunus pseudocerasus Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17873 Adonis vernalis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19769 Boschniakia rossica Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29532 Vigna angularis Species Fabaceae Eukaryota Seeds n.a. Database[Phenol-Explorer]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO14941 Delphinium tricorne Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17873 Adonis vernalis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18676 Clerodendrum trichotomum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17296 Beesia calthifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3998 Neolitsea pulchella Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14595 Lactarius torminosus Species Russulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19769 Boschniakia rossica Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14233 Ormosia dasycarpa Species Limoniidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18492 Prunus pseudocerasus Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1783 Euonymus fortunei Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24402.1 Coffea liberica var. dewevrei Varieties Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13737 Tephroseris kirilowii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11222 Rubus alceifolius Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11967 Delphinium giraldii Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10597 Fructus syzygii n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO15215 Hypericum androsaemum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19614 Erica cinerea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1534 Jatropha gossypiifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9661 Fraxinus szaboana Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18131 Micromelum falcatum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18765 Juniperus scopulorum Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17495 Isodon amethystoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13501 Gynura segetum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16481 Xanthium canadense Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13358 Piper brachystachyum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31159 Rauvolfia vomitoria Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31494 Acanthopanax senticosus n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18492 Prunus pseudocerasus Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17873 Adonis vernalis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30095 Allanthus altissima n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19769 Boschniakia rossica Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18765 Juniperus scopulorum Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13501 Gynura segetum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9661 Fraxinus szaboana Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9661 Fraxinus szaboana Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19416 Streptomyces sakaiensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO19495 Bignonia unguiscati Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10765 Dracaena concinna Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5455 Euploca racemosa Species Heliotropiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2591 Io fluvialis Species Pleuroceridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13182 Achillea wilhelmsii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1457 Phoma asparagi Species Didymellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3634 Robinia pseudoacacia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25549 Rhizophagus intraradices Species Glomeraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16727 Iris sibirica Species Iridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1787 Agathis lanceolata Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17433 Peltophorum dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18602 Melampodium leucanthum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24402.1 Coffea liberica var. dewevrei Varieties Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9524 Kalanchoe blossfeldiana Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17873 Adonis vernalis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19747 Maytenus emarginata Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6746 Blighia welwitschii Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18653 Cyathus intermedius Species Nidulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18326 Eria siamensis Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12464 Litsea nitida Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16254 Backhousia angustifolia Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3192 Streptomyces prasinopilosus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO11646 Morella pensylvanica Species Myricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19170 Lasianthaea podocephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29450 Streptomyces parvisporogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO14301 Mucor globosus Species Mucoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17114 Streptomyces melanogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO3446 Acanthaster planci Species Acanthasteridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14424 Planococcus citri Species Pseudococcidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15966 Sassafras officinalis Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12914 Sarcophyton flexuosum Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3426 Pseudocyphellaria hirsuta Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12870 Curcuma aeruginosa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16135 Pestalotiopsis oenotherae Species Sporocadaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2261 Chromodoris petechialis Species Chromodorididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9142 Aeschynanthus parvifolius Species Gesneriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19083 Alstonia angustiloba Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16256 Helleborus viridis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11164 Renealmia alpinia Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10898 Diospyros morrisiana Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29531 Lupinus cosentinii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18765 Juniperus scopulorum Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19350 Ephedra altissima Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18676 Clerodendrum trichotomum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13661 Tripterygium wilfordii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3978 Exochomus quadripustulatus Species Coccinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19572 Pellacalyx axillaris Species Rhizophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8667 Azara microphylla Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17230 Psidium acutangulum Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5932 Berchemia racemosa Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29532 Vigna angularis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10619 Berberis fremontii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16981 Gutierrezia dracunculoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13501 Gynura segetum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11222 Rubus alceifolius Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19222 Mycale tenuis Species Mycalidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1534 Jatropha gossypiifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14941 Delphinium tricorne Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18492 Prunus pseudocerasus Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3999 Salix acutifolia Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11967 Delphinium giraldii Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13009 Laurencia saitoi Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19242 Eucalyptus albens Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17354 Micromonospora echinospora Species Micromonosporaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO17495 Isodon amethystoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18031 Russula vesca Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25370 Botrychium ternatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13737 Tephroseris kirilowii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17373.1 Cunninghamia lanceolata var. konishii Varieties Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19069 Thelepus setosus Species Terebellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4679 Hedysarum gmelini Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14595 Lactarius torminosus Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4171 Isolona pilosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15709 Lobelia langeana Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19614 Erica cinerea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16377 Juniperus ashei Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19709 Pseudocyphellaria australiensis Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18986 Betula papyrifera Species Betulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18424 Selinum libanotis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19371 Costasiella ocellifera Species Costasiellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12921 Heloderma suspectum Species Helodermatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17759 Rhododendron mucronulatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10542 Liparis keitaoensis Species Liparidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15127 Senecio congestus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15370 Tamarix dioica Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18747 Bufo bankorensis Species Bufonidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17333 Valeriana officinalis Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6570 Cinnamomum philippinense Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23695 Setosphaeria turcica Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19683 Pycnothymus rigidus n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO12223 Stellaria media Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11824 Thermothelomyces thermophila Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1783 Euonymus fortunei Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10957 Cladosiphon okamuranus Species Chordariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13358 Piper brachystachyum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17987 Mycosphaerella nawae Species Mycosphaerellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18048 Phlomis crinita Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7496 Artemisia gypsacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20618 Penicilliopsis clavariiformis Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18576 Vernonia aurea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15802 Papaver pseudocanescens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18262 Aspergillus microcysticus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7328 Salvia miniata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24967 Ceratocystis fagacearum Species Ceratocystidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18348 Crotalaria stolzii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15263 Myrciaria dubia Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3990 Acacia salicina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18927 Clinacanthus nutans Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3998 Neolitsea pulchella Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18899 Keyserlingia koreensis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO2351 Echinocardium cordatum Species Loveniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18768 Haliclona tubifera Species Chalinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17707 Dioscorea villosa Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8172 Emericellopsis minima Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1560 Boronia alata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19554 Coronilla hyrcana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17186 Sibiraea angustata Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18169 Creosphaeria sassafras Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14335 Ophiorrhiza kuroiwae Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17050 Haemanthus albiflos Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17499 Bursera kerberi Species Burseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18533 Delisea elegans Species Bonnemaisoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17876 Magnolia henryi Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11763 Cyperus capitatus Species Cyperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6642 Mocis latipes Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18824 Alpinia pulcherrima Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19285 Chromodoris cavae Species Chromodorididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17296 Beesia calthifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16325 Sideritis dasygnaphala Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9895 Bupleurum tenue Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18131 Micromelum falcatum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10438 Tanacetum nubigenum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18760 Euphorbia parviflora Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17630 Helenium integrifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9762 Lenzites sepiaria Species Coriolaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17565 Hordeum bulbosum Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15215 Hypericum androsaemum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11081 Baccharis grandicapitulata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19436 Annona cherimola Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16481 Xanthium canadense Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9906 Zephyranthes flava Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23647 Saraca indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO968 Artemisia pectinata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13245 Agelas longissima Species Agelasidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16034 Lecanora sulphurata Species Lecanoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14233 Ormosia dasycarpa Species Limoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19769 Boschniakia rossica Species Orobanchaceae 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
NPT91 Cell Line KB Homo sapiens ED50 = 3.1 ug ml-1 PMID[476088]
NPT168 Cell Line P388 Mus musculus ED50 = 0.0015 ug ml-1 PMID[476089]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 17782.8 nM PMID[476090]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 7943.3 nM PMID[476090]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 10000.0 nM PMID[476090]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 4466.8 nM PMID[476090]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 31622.8 nM PMID[476090]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 22387.2 nM PMID[476090]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 7062.7 nM PMID[476090]
NPT45 Individual Protein Ubiquitin carboxyl-terminal hydrolase 2 Homo sapiens Potency = 7943.3 nM PMID[476090]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 28183.8 nM PMID[476090]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 2818.4 nM PMID[476090]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 15848.9 nM PMID[476090]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 31622.8 nM PMID[476090]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 25118.9 nM PMID[476090]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 29092.9 nM PMID[476091]
NPT4034 Individual Protein Putative hexokinase HKDC1 Homo sapiens IC50 = 2490.0 nM PMID[476091]
NPT4034 Individual Protein Putative hexokinase HKDC1 Homo sapiens IC50 = 3540.0 nM PMID[476091]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 14125.4 nM PMID[476090]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 22387.2 nM PMID[476091]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 5011.9 nM PMID[476091]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 28183.8 nM PMID[476091]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 25118.9 nM PMID[476091]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 15595.53 nM PMID[476092]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 7655.97 nM PMID[476092]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 23604.78 nM PMID[476092]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 3944.57 nM PMID[476092]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 4159.11 nM PMID[476092]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 16788.04 nM PMID[476092]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 20892.96 nM PMID[476092]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 20183.66 nM PMID[476092]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 2494.59 nM PMID[476092]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 7095.78 nM PMID[476092]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 4775.29 nM PMID[476092]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 1492.79 nM PMID[476092]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 25292.98 nM PMID[476092]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 31622.78 nM PMID[476092]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 5011.87 nM PMID[476092]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 8933.05 nM PMID[476092]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 28119.01 nM PMID[476092]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 13583.13 nM PMID[476092]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 36140.99 nM PMID[476092]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 6367.96 nM PMID[476092]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 4216.97 nM PMID[476092]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 7046.93 nM PMID[476092]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 16405.9 nM PMID[476092]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 2985.38 nM PMID[476092]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 7852.36 nM PMID[476092]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 5997.91 nM PMID[476092]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 7430.19 nM PMID[476092]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 5140.44 nM PMID[476092]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 400.87 nM PMID[476092]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 6546.36 nM PMID[476092]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 57147.86 nM PMID[476092]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 29991.63 nM PMID[476092]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 27925.44 nM PMID[476092]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 27925.44 nM PMID[476092]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 6486.34 nM PMID[476092]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 31622.78 nM PMID[476092]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 6456.54 nM PMID[476092]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 17701.09 nM PMID[476092]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 5688.53 nM PMID[476092]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 5807.64 nM PMID[476092]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 23713.74 nM PMID[476092]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 17864.88 nM PMID[476092]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 5333.35 nM PMID[476092]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 457.09 nM PMID[476092]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 50350.06 nM PMID[476092]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 11271.97 nM PMID[476092]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 13335.21 nM PMID[476092]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 10209.39 nM PMID[476092]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 16826.74 nM PMID[476092]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 8871.56 nM PMID[476092]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 1383.57 nM PMID[476092]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 1545.25 nM PMID[476092]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 27352.69 nM PMID[476092]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 21827.3 nM PMID[476092]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 12560.3 nM PMID[476092]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 7961.59 nM PMID[476092]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 45814.19 nM PMID[476092]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 7379.04 nM PMID[476092]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 5173.5 nM PMID[476091]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 8912.5 nM PMID[476091]
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 28183.8 nM PMID[476091]
NPT1853 Individual Protein Putative uncharacterized protein Trypanosoma brucei brucei (strain 927/4 GUTat10.1) Potency n.a. 2511.9 nM PMID[476091]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 580.5 nM PMID[476090]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 2310.9 nM PMID[476090]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 819.9 nM PMID[476091]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 651.3 nM PMID[476091]
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency n.a. 44668.4 nM PMID[476091]
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency n.a. 31622.8 nM PMID[476091]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 28183.8 nM PMID[476090]
NPT2 Others Unspecified Potency = 7943.3 nM PMID[476090]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 25118.9 nM PMID[476090]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 35481.3 nM PMID[476090]
NPT2 Others Unspecified Potency = 28183.8 nM PMID[476090]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 31622.8 nM PMID[476091]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 5623.4 nM PMID[476091]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 17782.8 nM PMID[476091]
NPT2 Others Unspecified Potency n.a. 1122.0 nM PMID[476091]
NPT2 Others Unspecified Potency n.a. 11220.2 nM PMID[476091]
NPT821 Individual Protein Werner syndrome ATP-dependent helicase Homo sapiens Potency n.a. 44668.4 nM PMID[476091]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus Activity = 75.9 mg PMID[476093]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus mortality = 3.3 % PMID[476093]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus mortality = 0.0 % PMID[476093]
NPT2 Others Unspecified Potency n.a. 16360.1 nM PMID[476091]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 18356.4 nM PMID[476091]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 115.05 % PMID[476094]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 101.93 % PMID[476094]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[476090]
NPT831 Individual Protein Serine/threonine-protein kinase PLK1 Homo sapiens Potency n.a. 5972.8 nM PMID[476091]
NPT2 Others Unspecified Potency n.a. 7079.5 nM PMID[476090]
NPT35 Others n.a. Activity = 0.0 % PMID[476095]
NPT35 Others n.a. Activity = 45.0 % PMID[476095]
NPT2 Others Unspecified Potency n.a. 39810.7 nM PMID[476091]
NPT2 Others Unspecified Potency n.a. 28183.8 nM PMID[476090]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[476096]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[476096]

☑ 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 NPC110396 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
0.9762 High Similarity NPC106547
0.8542 High Similarity NPC22329
0.8333 Intermediate Similarity NPC220191
0.8039 Intermediate Similarity NPC129710
0.7843 Intermediate Similarity NPC474805
0.7692 Intermediate Similarity NPC317796
0.75 Intermediate Similarity NPC168521
0.75 Intermediate Similarity NPC158853
0.7455 Intermediate Similarity NPC139056
0.7273 Intermediate Similarity NPC200831
0.7273 Intermediate Similarity NPC224103
0.7273 Intermediate Similarity NPC299369
0.7018 Intermediate Similarity NPC473494
0.6981 Remote Similarity NPC137396
0.6939 Remote Similarity NPC75134
0.6809 Remote Similarity NPC111474
0.6744 Remote Similarity NPC304788
0.6667 Remote Similarity NPC57463
0.6667 Remote Similarity NPC151728
0.6604 Remote Similarity NPC107703
0.6557 Remote Similarity NPC34622
0.6557 Remote Similarity NPC474400
0.6545 Remote Similarity NPC116366
0.6508 Remote Similarity NPC251429
0.6508 Remote Similarity NPC298249
0.6508 Remote Similarity NPC474619
0.6508 Remote Similarity NPC243272
0.6458 Remote Similarity NPC2741
0.6452 Remote Similarity NPC98897
0.6429 Remote Similarity NPC135537
0.6406 Remote Similarity NPC146376
0.6406 Remote Similarity NPC134385
0.6406 Remote Similarity NPC263382
0.6406 Remote Similarity NPC125578
0.6349 Remote Similarity NPC16119
0.6308 Remote Similarity NPC94488
0.6308 Remote Similarity NPC262673
0.6275 Remote Similarity NPC477686
0.6271 Remote Similarity NPC320421
0.6222 Remote Similarity NPC12889
0.6212 Remote Similarity NPC94743
0.6212 Remote Similarity NPC291062
0.6207 Remote Similarity NPC150717
0.6154 Remote Similarity NPC166788
0.6154 Remote Similarity NPC191337
0.6119 Remote Similarity NPC474539
0.6111 Remote Similarity NPC313553
0.6102 Remote Similarity NPC474825
0.6087 Remote Similarity NPC269641
0.6071 Remote Similarity NPC46565
0.6071 Remote Similarity NPC229046
0.6034 Remote Similarity NPC25038
0.6 Remote Similarity NPC266979
0.5942 Remote Similarity NPC147438
0.5942 Remote Similarity NPC264178
0.5938 Remote Similarity NPC101670
0.5932 Remote Similarity NPC221763
0.5918 Remote Similarity NPC217923
0.5909 Remote Similarity NPC134593
0.5902 Remote Similarity NPC86789
0.5873 Remote Similarity NPC53109
0.5873 Remote Similarity NPC474774
0.5873 Remote Similarity NPC143168
0.58 Remote Similarity NPC113082
0.5789 Remote Similarity NPC191643
0.5781 Remote Similarity NPC7029
0.5775 Remote Similarity NPC26504
0.5763 Remote Similarity NPC297280
0.5745 Remote Similarity NPC72258
0.5714 Remote Similarity NPC275316
0.5714 Remote Similarity NPC68044
0.5714 Remote Similarity NPC226511
0.5714 Remote Similarity NPC15193
0.5714 Remote Similarity NPC15325
0.5714 Remote Similarity NPC263732
0.5714 Remote Similarity NPC228776
0.5714 Remote Similarity NPC118788
0.5694 Remote Similarity NPC473536
0.5686 Remote Similarity NPC270170
0.5686 Remote Similarity NPC7754
0.566 Remote Similarity NPC471753
0.566 Remote Similarity NPC25771
0.5652 Remote Similarity NPC66365
0.5645 Remote Similarity NPC203233
0.5636 Remote Similarity NPC324812
0.5625 Remote Similarity NPC477830
0.5625 Remote Similarity NPC75204
0.5606 Remote Similarity NPC475675
0.5606 Remote Similarity NPC475555
0.56 Remote Similarity NPC33761
0.56 Remote Similarity NPC99308
0.56 Remote Similarity NPC200147

  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 NPC110396 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
0.8 Intermediate Similarity NPD9297 Discontinued
0.8 Intermediate Similarity NPD9091 Suspended
0.75 Intermediate Similarity NPD9090 Phase 3
0.7273 Intermediate Similarity NPD8779 Phase 3
0.6349 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6296 Remote Similarity NPD3169 Phase 2
0.6102 Remote Similarity NPD9287 Clinical (unspecified phase)
0.5873 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5846 Remote Similarity NPD3704 Approved
0.5694 Remote Similarity NPD4756 Discovery
0.5667 Remote Similarity NPD9286 Clinical (unspecified phase)

  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