Structure

Physi-Chem Properties

Molecular Weight:  256.07
Volume:  259.033
LogP:  4.022
LogD:  2.707
LogS:  -3.447
# Rotatable Bonds:  0
TPSA:  80.92
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.368
Synthetic Accessibility Score:  2.49
Fsp3:  0.067
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.081
MDCK Permeability:  8.000518391781952e-06
Pgp-inhibitor:  0.006
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.649
20% Bioavailability (F20%):  0.532
30% Bioavailability (F30%):  0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.007
Plasma Protein Binding (PPB):  97.72493743896484%
Volume Distribution (VD):  0.5
Pgp-substrate:  5.03266716003418%

ADMET: Metabolism

CYP1A2-inhibitor:  0.975
CYP1A2-substrate:  0.659
CYP2C19-inhibitor:  0.139
CYP2C19-substrate:  0.062
CYP2C9-inhibitor:  0.635
CYP2C9-substrate:  0.722
CYP2D6-inhibitor:  0.563
CYP2D6-substrate:  0.387
CYP3A4-inhibitor:  0.114
CYP3A4-substrate:  0.098

ADMET: Excretion

Clearance (CL):  9.2
Half-life (T1/2):  0.811

ADMET: Toxicity

hERG Blockers:  0.008
Human Hepatotoxicity (H-HT):  0.033
Drug-inuced Liver Injury (DILI):  0.865
AMES Toxicity:  0.778
Rat Oral Acute Toxicity:  0.259
Maximum Recommended Daily Dose:  0.865
Skin Sensitization:  0.952
Carcinogencity:  0.504
Eye Corrosion:  0.023
Eye Irritation:  0.954
Respiratory Toxicity:  0.568

Download Data

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

  Natural Product: NPC3224

Natural Product ID:  NPC3224
Common Name*:   1,8-Dihydroxy-3-Methyl-4A,9A-Dihydroanthracene-9,10-Dione
IUPAC Name:   1,8-dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione
Synonyms:  
Standard InCHIKey:  RJOOIZGQOJJWMS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C15H12O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,9,13,16-17H,1H3
SMILES:  CC1=CC2C(C(=C1)O)C(=O)c1c(cccc1O)C2=O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL443640
PubChem CID:   24867638
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000018] Anthracenes
        • [CHEMONTID:0000151] Anthraquinones

*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
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. leaf n.a. DOI[10.1002/ardp.19542870405]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.lwt.2014.11.023]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/JMPR.9000078]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota n.a. xylem n.a. PMID[10691716]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[10757709]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[11076555]
NPO23982 Ventilago leiocarpa Species Rhamnaceae Eukaryota n.a. n.a. n.a. PMID[11374975]
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota n.a. n.a. n.a. PMID[11430011]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[11459643]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. flower n.a. PMID[12130858]
NPO30021 Rheum emodi Species Polygonaceae Eukaryota Roots Gorkha district, Nepal 1996-OCT PMID[12932135]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[1517743]
NPO8121 Symplocos chinensis Species Symplocaceae Eukaryota roots n.a. n.a. PMID[15620235]
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]
NPO8121 Symplocos chinensis Species Symplocaceae Eukaryota roots Nanning City, Guangxi Province, People's Republic of China 1997-Jan PMID[17190442]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. seed n.a. PMID[17345316]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. leaf n.a. PMID[17685627]
NPO31100 Cassia siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18524594]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO31100 Cassia siamea Species Fabaceae Eukaryota flowers n.a. n.a. PMID[19754128]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota rhizomes n.a. n.a. PMID[19757853]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[21080643]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. rhizome n.a. PMID[21370894]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota Seeds n.a. n.a. PMID[2213033]
NPO25715 Senna siamea Species Fabaceae Eukaryota Stems n.a. n.a. PMID[23078294]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[23513740]
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]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[26099993]
NPO31136 Cassia tora Species Fabaceae Eukaryota seeds n.a. n.a. PMID[26483136]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[26521454]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. PMID[28156114]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[29359942]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[29400471]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Aerial Parts n.a. n.a. PMID[30726671]
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]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota Rhizomes n.a. n.a. PMID[8482946]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO29836 Cassia obtusifolia Species Fabaceae Eukaryota n.a. seed n.a. PMID[9810700]
NPO13418 Rumex acetosa Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13418 Rumex acetosa Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13418 Rumex acetosa Species Polygonaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO3160 Cassia fistula Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31448 Rhamnus purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11886 Hemerocallis citrina Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24601 Rumex dentatus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30698 Cassia spp Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13107 Rumex patientia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30693 Muehlenbeckia spp Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31100 Cassia siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29776 Cassia acutifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18339 Rheum wittrocki Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21085 Semen cassiae n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7158 Schefflera venulosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13418 Rumex acetosa 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]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30021 Rheum emodi Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29836 Cassia obtusifolia 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]
NPO23982 Ventilago leiocarpa Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30310 Rheum spp Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31376 Rumex spp Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23512 Hemerocallis lilio-asphodelus Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31136 Cassia tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25658 Rumex japonicus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30811 Cassia angustifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30286 Asphodelus spp Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29780 Cassia mimosoides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18640 Tectona grandis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO574 Rumex nepalensis 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]
NPO9721 Radix moghaniae philippinensis Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27034 Radix et rhizoma rhei praeparata Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7158 Schefflera venulosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15895 Cassia spp. Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24601 Rumex dentatus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13418 Rumex acetosa Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8121 Symplocos chinensis Species Symplocaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11886 Hemerocallis citrina Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12759 Rheum australe Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12327 Senna occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23512 Hemerocallis lilio-asphodelus Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13107 Rumex patientia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18640 Tectona grandis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11222 Rubus alceifolius Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23982 Ventilago leiocarpa Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3980 Frangula purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26291 Muehlenbeckia spp. Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4195 Radix et rhizoma rhei Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18339 Rheum wittrocki Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25658 Rumex japonicus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13 Chamaecrista mimosoides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9148 Caulis polygoni multiflori n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11573 Rheum spp. Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21085 Semen cassiae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO3160 Cassia fistula Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12612 Rumex spp. 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]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23390 Asphodelus spp. Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae 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]
NPO18640 Tectona grandis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13054 Rhamnus davurica Species Rhamnaceae 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]
NPO11578 Aloe vera Species Xanthorrhoeaceae 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]
NPO29836 Cassia obtusifolia Species Fabaceae 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]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae 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]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24601 Rumex dentatus Species Polygonaceae 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]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30811 Cassia angustifolia Species Fabaceae 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]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25658 Rumex japonicus Species Polygonaceae 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]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18339 Rheum wittrocki Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13107 Rumex patientia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22258 Chrysanthemum indicum Species Asteraceae 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]
NPO25658 Rumex japonicus Species Polygonaceae 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]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae 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]
NPO7672 Senna tora Species Fabaceae 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]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15077 Achyranthes bidentata Species Amaranthaceae 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]
NPO20881 Rheum officinale Species Polygonaceae 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]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20881 Rheum officinale Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17774 Hemerocallis fulva Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25430 Xanthoceras sorbifolium Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23982 Ventilago leiocarpa Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7632 Rheum tanguticum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13 Chamaecrista mimosoides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13107 Rumex patientia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15077 Achyranthes bidentata Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3160 Cassia fistula Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25658 Rumex japonicus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8121 Symplocos chinensis Species Symplocaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28260 Senna alexandrina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12759 Rheum australe Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO574 Rumex nepalensis Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18640 Tectona grandis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11886 Hemerocallis citrina Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13418 Rumex acetosa Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24601 Rumex dentatus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3980 Frangula purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12327 Senna occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7158 Schefflera venulosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11222 Rubus alceifolius Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22258 Chrysanthemum indicum 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
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 5011.9 nM PMID[469802]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 8912.5 nM PMID[469802]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 89125.1 nM PMID[469802]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 25118.9 nM PMID[469802]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[469802]

☑ 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 NPC3224 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
0.9587 High Similarity NPC103540
0.9512 High Similarity NPC282923
0.9508 High Similarity NPC231774
0.9435 High Similarity NPC99731
0.9421 High Similarity NPC375356
0.9412 High Similarity NPC206778
0.9412 High Similarity NPC285829
0.9365 High Similarity NPC58685
0.9339 High Similarity NPC307174
0.9339 High Similarity NPC300274
0.9291 High Similarity NPC115458
0.9286 High Similarity NPC205992
0.928 High Similarity NPC146647
0.928 High Similarity NPC34414
0.9194 High Similarity NPC96915
0.9194 High Similarity NPC306765
0.9187 High Similarity NPC173978
0.9187 High Similarity NPC310540
0.9187 High Similarity NPC142956
0.9147 High Similarity NPC283088
0.9134 High Similarity NPC244699
0.9077 High Similarity NPC272268
0.9076 High Similarity NPC108288
0.9062 High Similarity NPC246693
0.9062 High Similarity NPC110609
0.9062 High Similarity NPC242358
0.9062 High Similarity NPC70622
0.9055 High Similarity NPC475741
0.9055 High Similarity NPC55949
0.9048 High Similarity NPC48248
0.904 High Similarity NPC1991
0.9032 High Similarity NPC234890
0.9032 High Similarity NPC74507
0.8992 High Similarity NPC53896
0.8976 High Similarity NPC278928
0.8968 High Similarity NPC471530
0.8931 High Similarity NPC474813
0.8931 High Similarity NPC193358
0.8931 High Similarity NPC141934
0.8923 High Similarity NPC44437
0.8923 High Similarity NPC288089
0.8923 High Similarity NPC50924
0.8915 High Similarity NPC309430
0.8906 High Similarity NPC199253
0.8906 High Similarity NPC136588
0.8898 High Similarity NPC165257
0.8898 High Similarity NPC237225
0.8864 High Similarity NPC245923
0.8864 High Similarity NPC305060
0.8864 High Similarity NPC53414
0.8864 High Similarity NPC53206
0.8855 High Similarity NPC161632
0.8852 High Similarity NPC232178
0.8846 High Similarity NPC225051
0.8846 High Similarity NPC171968
0.8837 High Similarity NPC17083
0.8833 High Similarity NPC161304
0.8806 High Similarity NPC169452
0.8806 High Similarity NPC181560
0.8797 High Similarity NPC13715
0.8797 High Similarity NPC61590
0.8797 High Similarity NPC416
0.8797 High Similarity NPC61398
0.8788 High Similarity NPC254847
0.8788 High Similarity NPC315275
0.8779 High Similarity NPC287604
0.8779 High Similarity NPC161964
0.8779 High Similarity NPC472262
0.876 High Similarity NPC477453
0.876 High Similarity NPC117609
0.876 High Similarity NPC198305
0.876 High Similarity NPC31799
0.874 High Similarity NPC51037
0.8731 High Similarity NPC138099
0.8731 High Similarity NPC1268
0.8731 High Similarity NPC26924
0.8731 High Similarity NPC295339
0.8731 High Similarity NPC242994
0.873 High Similarity NPC68756
0.873 High Similarity NPC152525
0.8722 High Similarity NPC471905
0.872 High Similarity NPC91478
0.8712 High Similarity NPC80035
0.8702 High Similarity NPC294226
0.8702 High Similarity NPC314048
0.8702 High Similarity NPC52407
0.8702 High Similarity NPC254603
0.8692 High Similarity NPC474517
0.8692 High Similarity NPC72669
0.8682 High Similarity NPC25736
0.8676 High Similarity NPC193555
0.8676 High Similarity NPC474300
0.8667 High Similarity NPC220496
0.8667 High Similarity NPC315578
0.8667 High Similarity NPC42262
0.8667 High Similarity NPC147542
0.8667 High Similarity NPC241349
0.8667 High Similarity NPC327916
0.8667 High Similarity NPC37992
0.8667 High Similarity NPC32749
0.8651 High Similarity NPC135062
0.8647 High Similarity NPC86524
0.8647 High Similarity NPC155211
0.864 High Similarity NPC120545
0.8636 High Similarity NPC166480
0.8636 High Similarity NPC12070
0.8636 High Similarity NPC282780
0.8629 High Similarity NPC7151
0.8629 High Similarity NPC473662
0.8629 High Similarity NPC216297
0.8626 High Similarity NPC175738
0.8613 High Similarity NPC476473
0.8605 High Similarity NPC96024
0.8603 High Similarity NPC124365
0.8594 High Similarity NPC160499
0.8593 High Similarity NPC29771
0.8593 High Similarity NPC143438
0.8593 High Similarity NPC256463
0.8593 High Similarity NPC476477
0.8593 High Similarity NPC306835
0.8593 High Similarity NPC216312
0.8593 High Similarity NPC103337
0.8593 High Similarity NPC114620
0.8593 High Similarity NPC111422
0.8593 High Similarity NPC299405
0.8593 High Similarity NPC471602
0.8583 High Similarity NPC199273
0.8582 High Similarity NPC471452
0.8582 High Similarity NPC147418
0.8571 High Similarity NPC249272
0.8571 High Similarity NPC22222
0.8571 High Similarity NPC258502
0.8571 High Similarity NPC281513
0.8571 High Similarity NPC282577
0.8561 High Similarity NPC114183
0.8561 High Similarity NPC267205
0.854 High Similarity NPC239136
0.854 High Similarity NPC19631
0.8538 High Similarity NPC109123
0.8529 High Similarity NPC225243
0.8529 High Similarity NPC203063
0.8529 High Similarity NPC96421
0.8527 High Similarity NPC72667
0.8525 High Similarity NPC240163
0.8519 High Similarity NPC173980
0.8519 High Similarity NPC4214
0.8504 High Similarity NPC275145
0.8504 High Similarity NPC477153
0.8496 Intermediate Similarity NPC270899
0.8478 Intermediate Similarity NPC21873
0.8478 Intermediate Similarity NPC471682
0.8473 Intermediate Similarity NPC31539
0.8468 Intermediate Similarity NPC41567
0.8467 Intermediate Similarity NPC471444
0.8467 Intermediate Similarity NPC305845
0.8467 Intermediate Similarity NPC257003
0.8467 Intermediate Similarity NPC204045
0.8467 Intermediate Similarity NPC246638
0.8462 Intermediate Similarity NPC247250
0.8462 Intermediate Similarity NPC767
0.8462 Intermediate Similarity NPC179898
0.8456 Intermediate Similarity NPC190457
0.845 Intermediate Similarity NPC254492
0.845 Intermediate Similarity NPC71610
0.845 Intermediate Similarity NPC8745
0.8444 Intermediate Similarity NPC238108
0.8444 Intermediate Similarity NPC53001
0.8438 Intermediate Similarity NPC236189
0.8425 Intermediate Similarity NPC283514
0.8417 Intermediate Similarity NPC103910
0.8417 Intermediate Similarity NPC193703
0.8417 Intermediate Similarity NPC21599
0.8413 Intermediate Similarity NPC472046
0.8409 Intermediate Similarity NPC93015
0.8409 Intermediate Similarity NPC41847
0.8409 Intermediate Similarity NPC205360
0.8406 Intermediate Similarity NPC257644
0.8406 Intermediate Similarity NPC73061
0.8406 Intermediate Similarity NPC135524
0.8406 Intermediate Similarity NPC469520
0.8403 Intermediate Similarity NPC224584
0.8397 Intermediate Similarity NPC171460
0.8397 Intermediate Similarity NPC92624
0.8394 Intermediate Similarity NPC183345
0.8394 Intermediate Similarity NPC156872
0.8387 Intermediate Similarity NPC125252
0.8387 Intermediate Similarity NPC269414
0.8385 Intermediate Similarity NPC84672
0.8385 Intermediate Similarity NPC69424
0.8385 Intermediate Similarity NPC176130
0.8385 Intermediate Similarity NPC78364
0.8382 Intermediate Similarity NPC87723
0.8372 Intermediate Similarity NPC10926
0.8372 Intermediate Similarity NPC123506
0.837 Intermediate Similarity NPC472308
0.837 Intermediate Similarity NPC474311
0.837 Intermediate Similarity NPC191976
0.8359 Intermediate Similarity NPC182646
0.8358 Intermediate Similarity NPC1249
0.8357 Intermediate Similarity NPC471683

  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 NPC3224 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
0.9587 High Similarity NPD1470 Approved
0.9256 High Similarity NPD1201 Approved
0.9076 High Similarity NPD405 Clinical (unspecified phase)
0.8788 High Similarity NPD1509 Clinical (unspecified phase)
0.8175 Intermediate Similarity NPD5404 Approved
0.8175 Intermediate Similarity NPD5405 Approved
0.8175 Intermediate Similarity NPD5406 Approved
0.8175 Intermediate Similarity NPD5408 Approved
0.8085 Intermediate Similarity NPD3300 Phase 2
0.8074 Intermediate Similarity NPD943 Approved
0.8047 Intermediate Similarity NPD2932 Approved
0.8 Intermediate Similarity NPD3226 Approved
0.7986 Intermediate Similarity NPD2346 Discontinued
0.7907 Intermediate Similarity NPD3019 Approved
0.7902 Intermediate Similarity NPD7390 Discontinued
0.7847 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.782 Intermediate Similarity NPD1164 Approved
0.7761 Intermediate Similarity NPD2798 Approved
0.7714 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD3764 Approved
0.7661 Intermediate Similarity NPD9266 Approved
0.7661 Intermediate Similarity NPD74 Approved
0.7597 Intermediate Similarity NPD9493 Approved
0.7589 Intermediate Similarity NPD2799 Discontinued
0.7589 Intermediate Similarity NPD1510 Phase 2
0.7581 Intermediate Similarity NPD9264 Approved
0.7581 Intermediate Similarity NPD9267 Approved
0.7581 Intermediate Similarity NPD9263 Approved
0.7571 Intermediate Similarity NPD1607 Approved
0.7554 Intermediate Similarity NPD1240 Approved
0.7552 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD2313 Discontinued
0.7535 Intermediate Similarity NPD2935 Discontinued
0.7483 Intermediate Similarity NPD2344 Approved
0.7448 Intermediate Similarity NPD3750 Approved
0.7444 Intermediate Similarity NPD3023 Approved
0.7444 Intermediate Similarity NPD3026 Approved
0.7424 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD3025 Approved
0.7424 Intermediate Similarity NPD3024 Approved
0.7417 Intermediate Similarity NPD288 Approved
0.7405 Intermediate Similarity NPD7473 Discontinued
0.7361 Intermediate Similarity NPD1471 Phase 3
0.7329 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7325 Intermediate Similarity NPD6232 Discontinued
0.7323 Intermediate Similarity NPD4750 Phase 3
0.732 Intermediate Similarity NPD7819 Suspended
0.731 Intermediate Similarity NPD1549 Phase 2
0.7308 Intermediate Similarity NPD9281 Approved
0.7308 Intermediate Similarity NPD5951 Approved
0.7302 Intermediate Similarity NPD2342 Discontinued
0.7302 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD1203 Approved
0.7287 Intermediate Similarity NPD7635 Approved
0.7279 Intermediate Similarity NPD2309 Approved
0.7259 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD9261 Approved
0.7248 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD1876 Approved
0.7226 Intermediate Similarity NPD1283 Approved
0.7211 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD7003 Approved
0.7211 Intermediate Similarity NPD8166 Discontinued
0.7209 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD4878 Approved
0.7206 Intermediate Similarity NPD9717 Approved
0.719 Intermediate Similarity NPD844 Approved
0.7181 Intermediate Similarity NPD1511 Approved
0.7178 Intermediate Similarity NPD5031 Approved
0.7178 Intermediate Similarity NPD5029 Approved
0.7178 Intermediate Similarity NPD5027 Approved
0.7172 Intermediate Similarity NPD1551 Phase 2
0.7163 Intermediate Similarity NPD411 Approved
0.7133 Intermediate Similarity NPD2533 Approved
0.7133 Intermediate Similarity NPD2534 Approved
0.7133 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD447 Suspended
0.7133 Intermediate Similarity NPD2532 Approved
0.712 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD1930 Approved
0.712 Intermediate Similarity NPD1929 Approved
0.7113 Intermediate Similarity NPD6663 Approved
0.7111 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD3748 Approved
0.7097 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD9545 Approved
0.7086 Intermediate Similarity NPD1512 Approved
0.708 Intermediate Similarity NPD1608 Approved
0.7071 Intermediate Similarity NPD5736 Approved
0.707 Intermediate Similarity NPD3749 Approved
0.7066 Intermediate Similarity NPD8150 Discontinued
0.7063 Intermediate Similarity NPD1237 Approved
0.7059 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD6100 Approved
0.7055 Intermediate Similarity NPD6099 Approved
0.7051 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD6959 Discontinued
0.7037 Intermediate Similarity NPD1651 Approved
0.7032 Intermediate Similarity NPD1934 Approved
0.703 Intermediate Similarity NPD4955 Approved
0.703 Intermediate Similarity NPD5028 Approved
0.703 Intermediate Similarity NPD4954 Approved
0.703 Intermediate Similarity NPD5026 Approved
0.703 Intermediate Similarity NPD5034 Approved
0.703 Intermediate Similarity NPD36 Approved
0.7027 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD2800 Approved
0.7025 Intermediate Similarity NPD845 Approved
0.7016 Intermediate Similarity NPD3020 Approved
0.7013 Intermediate Similarity NPD4380 Phase 2
0.7007 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD1281 Approved
0.7 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.6988 Remote Similarity NPD8312 Approved
0.6988 Remote Similarity NPD8313 Approved
0.6987 Remote Similarity NPD2801 Approved
0.6986 Remote Similarity NPD4308 Phase 3
0.6985 Remote Similarity NPD3412 Clinical (unspecified phase)
0.697 Remote Similarity NPD5030 Phase 2
0.6964 Remote Similarity NPD5038 Approved
0.6964 Remote Similarity NPD5037 Approved
0.6963 Remote Similarity NPD3091 Approved
0.6957 Remote Similarity NPD9269 Phase 2
0.6939 Remote Similarity NPD2796 Approved
0.6929 Remote Similarity NPD2797 Approved
0.6923 Remote Similarity NPD3021 Approved
0.6923 Remote Similarity NPD3268 Approved
0.6923 Remote Similarity NPD3022 Approved
0.6912 Remote Similarity NPD9268 Approved
0.6906 Remote Similarity NPD1755 Approved
0.6905 Remote Similarity NPD1932 Approved
0.6905 Remote Similarity NPD5036 Approved
0.6899 Remote Similarity NPD3882 Suspended
0.6899 Remote Similarity NPD7768 Phase 2
0.6884 Remote Similarity NPD3092 Approved
0.6882 Remote Similarity NPD6836 Approved
0.6882 Remote Similarity NPD8397 Clinical (unspecified phase)
0.688 Remote Similarity NPD2066 Phase 3
0.6875 Remote Similarity NPD520 Approved
0.6863 Remote Similarity NPD6273 Approved
0.6861 Remote Similarity NPD17 Approved
0.6861 Remote Similarity NPD4059 Approved
0.6861 Remote Similarity NPD4626 Approved
0.6859 Remote Similarity NPD7411 Suspended
0.6855 Remote Similarity NPD7075 Discontinued
0.6849 Remote Similarity NPD6651 Approved
0.6846 Remote Similarity NPD2329 Discontinued
0.6839 Remote Similarity NPD7458 Discontinued
0.6835 Remote Similarity NPD3972 Approved
0.6812 Remote Similarity NPD4879 Approved
0.6809 Remote Similarity NPD3094 Phase 2
0.6807 Remote Similarity NPD650 Approved
0.6803 Remote Similarity NPD7631 Approved
0.6802 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6797 Remote Similarity NPD164 Approved
0.6794 Remote Similarity NPD1792 Phase 2
0.6791 Remote Similarity NPD497 Approved
0.6788 Remote Similarity NPD6020 Phase 2
0.6786 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6783 Remote Similarity NPD6832 Phase 2
0.6781 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6781 Remote Similarity NPD230 Phase 1
0.6774 Remote Similarity NPD2860 Approved
0.6774 Remote Similarity NPD2859 Approved
0.6772 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6772 Remote Similarity NPD940 Approved
0.6772 Remote Similarity NPD846 Approved
0.677 Remote Similarity NPD5494 Approved
0.6768 Remote Similarity NPD5033 Approved
0.6755 Remote Similarity NPD4628 Phase 3
0.6739 Remote Similarity NPD3095 Discontinued
0.6736 Remote Similarity NPD4625 Phase 3
0.6736 Remote Similarity NPD5952 Clinical (unspecified phase)
0.673 Remote Similarity NPD2296 Approved
0.673 Remote Similarity NPD5402 Approved
0.673 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6726 Remote Similarity NPD5032 Approved
0.6721 Remote Similarity NPD7609 Phase 3
0.672 Remote Similarity NPD3495 Discontinued
0.6716 Remote Similarity NPD1241 Discontinued
0.6716 Remote Similarity NPD496 Approved
0.6716 Remote Similarity NPD495 Approved
0.6716 Remote Similarity NPD498 Approved
0.6713 Remote Similarity NPD9494 Approved
0.6712 Remote Similarity NPD4307 Phase 2
0.6709 Remote Similarity NPD6844 Discontinued
0.6707 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6694 Remote Similarity NPD2934 Approved
0.6694 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6694 Remote Similarity NPD2933 Approved
0.6693 Remote Similarity NPD1242 Phase 1
0.6691 Remote Similarity NPD7325 Clinical (unspecified phase)
0.669 Remote Similarity NPD3266 Approved
0.669 Remote Similarity NPD3267 Approved
0.6688 Remote Similarity NPD6599 Discontinued

  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