Structure

Physi-Chem Properties

Molecular Weight:  304.24
Volume:  341.114
LogP:  3.434
LogD:  3.322
LogS:  -4.388
# Rotatable Bonds:  2
TPSA:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.755
Synthetic Accessibility Score:  4.56
Fsp3:  0.8
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.814
MDCK Permeability:  2.7976326236966997e-05
Pgp-inhibitor:  0.84
Pgp-substrate:  0.004
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.937
30% Bioavailability (F30%):  0.591

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.427
Plasma Protein Binding (PPB):  94.77490997314453%
Volume Distribution (VD):  0.851
Pgp-substrate:  4.054640769958496%

ADMET: Metabolism

CYP1A2-inhibitor:  0.046
CYP1A2-substrate:  0.177
CYP2C19-inhibitor:  0.036
CYP2C19-substrate:  0.772
CYP2C9-inhibitor:  0.128
CYP2C9-substrate:  0.086
CYP2D6-inhibitor:  0.024
CYP2D6-substrate:  0.197
CYP3A4-inhibitor:  0.901
CYP3A4-substrate:  0.382

ADMET: Excretion

Clearance (CL):  3.808
Half-life (T1/2):  0.716

ADMET: Toxicity

hERG Blockers:  0.03
Human Hepatotoxicity (H-HT):  0.056
Drug-inuced Liver Injury (DILI):  0.036
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.455
Maximum Recommended Daily Dose:  0.979
Skin Sensitization:  0.639
Carcinogencity:  0.067
Eye Corrosion:  0.14
Eye Irritation:  0.941
Respiratory Toxicity:  0.932

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

  Natural Product: NPC91858

Natural Product ID:  NPC91858
Common Name*:   Sandaracopimaradienediol
IUPAC Name:   (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
Synonyms:   Sandaracopimaradienediol
Standard InCHIKey:  OJSKJQFODPKTBT-APNJTCTJSA-N
Standard InCHI:  InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
SMILES:  C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL463903
PubChem CID:   12313649
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001551] Diterpenoids

*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
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jep.2005.01.054]
NPO17839 Machaerium mucronulatum Species Dolichopodidae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(00)94598-9]
NPO27604 Erythrina burttii Species Fabaceae Eukaryota n.a. root n.a. DOI[10.1016/S0031-9422(01)00459-9]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. PMID[11325242]
NPO27847 Suillus granulatus Species Suillaceae Eukaryota n.a. n.a. n.a. PMID[11575963]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. PMID[12088440]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. PMID[12713420]
NPO27604 Erythrina burttii Species Fabaceae Eukaryota n.a. stem n.a. PMID[12770595]
NPO27847 Suillus granulatus Species Suillaceae Eukaryota n.a. n.a. n.a. PMID[1294697]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15009205]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota leaves Soorkesh Valley, Gollestan, Iran n.a. PMID[15104493]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota Leaves and branches Soorkesh Valley, Gollestan, Iran n.a. PMID[15104493]
NPO27878 Viola hondoensis Species Violaceae Eukaryota n.a. whole plant n.a. PMID[15356999]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. PMID[16038560]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[1800637]
NPO1338 Arcangelisia gusanlung Species Menispermaceae Eukaryota n.a. stem n.a. PMID[21500777]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. leaf n.a. PMID[21793559]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. twig n.a. PMID[21793559]
NPO32847 fokienia hodginsii Species Cupressaceae Eukaryota Twigs and Leaves n.a. n.a. PMID[23691952]
NPO20443 Cratoxylum pruniflorum Species Hypericaceae Eukaryota roots n.a. n.a. PMID[24940955]
NPO9604 Amycolatopsis lurida Species Pseudonocardiaceae Bacteria n.a. n.a. n.a. PMID[25323720]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota rhizomes Liaoning province, China 2011-SEP PMID[25927664]
NPO27847 Suillus granulatus Species Suillaceae Eukaryota n.a. n.a. n.a. PMID[2607355]
NPO16966 Leptospermum scoparium Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[26731565]
NPO27847 Suillus granulatus Species Suillaceae Eukaryota n.a. n.a. n.a. PMID[2809609]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Seeds n.a. n.a. PMID[28134521]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31181920]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31418264]
NPO18983 Cleidion brevipetiolatum Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[31419126]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[8158155]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[8277307]
NPO20443 Cratoxylum pruniflorum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO27689 Mentha pulegium Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28124 Tamarix gallica Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27604 Erythrina burttii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17831 Millettia racemosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28433 Russula queletii Species Russulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5764 Ophioglossum vulgatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO28124 Tamarix gallica Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27604 Erythrina burttii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27689 Mentha pulegium Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14888 Pelargonium x hortorum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15358 Entandrophragma cylindricum Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17190 Senecio erraticus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28433 Russula queletii Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27480 Pinna muricata Species Pinnidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18173 Pyrocystis lunula Species Pyrocystaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16927 Erodendrum neriifolium n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO16966 Leptospermum scoparium Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16983 Persea obovatifolia Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27894 Rubus pungens Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4094 Aspergillus ruber Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27878 Viola hondoensis Species Violaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3050 Cladonia pseudodidyma Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28568 Hippeastrum aulicum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18242 Gleichenia glauca Species Gleicheniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21938 Coleus carnosus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15608 Tanacetum santolina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28512 Astragalus glycyphyllos Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9535 Cortinarius basirubescens Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27689 Mentha pulegium Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27681 Mikania grazielae Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17596 Ficus maxima Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28534 Athrixia elata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17718 Artemisia schmidtiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18520 Helipterum strictum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12801 Aglaia meridionalis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28168 Armina maculata Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15295 Polyachyrus sphaerocephalus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12282 Parmelia conspersa Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18377 Chaetomium retardatum Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28555 Adina trichotoma Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28430 Biota orientalis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO7807 Polyporus sulphureus Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17709 Timonius kaniensis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27334 Siphula roccellaeformis Species Icmadophilaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18707 Allium ursinum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27350 Scytalidium uredinicola Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18575 Ochtodes crockeri Species Rhizophyllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17275 Chamaemelum scariosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18792 Crotalaria lechnaultii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27604 Erythrina burttii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9367 Jacobaea argunensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12072 Escallonia philippiana Species Escalloniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28049 Piper callosum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28499 Aethalium septicum n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO17802 Simmondsia chinensis Species Simmondsiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28208 Salvia dichroa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17068 Talaromyces wortmanni Species Trichocomaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16829 Dunaliella acidophila Species Dunaliellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1338 Arcangelisia gusanlung Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28305 Daphnandra johnsonii Species Atherospermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3746 Hesperocyparis nevadensis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11603 Lathyrus macrorrhizus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28006 Pinus pumila Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28061 Gyrothyra underwoodiana Species Gyrothyraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18847 Copaifera paupera Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28191 Hardwickia pinnata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28330 Colchicum arenarium Species Colchicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19057 Lentinellus omphalodes Species Auriscalpiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17152 Pittocaulon bombycophole Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20121 Afraegle paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27318 Sideritis lanata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23272 Cassinia subtropica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27847 Suillus granulatus Species Suillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18983 Cleidion brevipetiolatum Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27532 Lamprolobium fruticosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28321 Cortinellus berkeleyanus n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO28345 Cladanthus arabicus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28074 Dianella revoluta Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20443 Cratoxylum pruniflorum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28124 Tamarix gallica Species Tamaricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13594 Hippocratea indica Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14888 Pelargonium x hortorum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28139 Umbilicaria pustulata Species Umbilicariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10712 Tabebuia rosea Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11677 Lactobacillus acidophilus Species Lactobacillaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5764 Ophioglossum vulgatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19189 Brickellia pendula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15358 Entandrophragma cylindricum Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4266 Botryotrichum murorum Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18061 Anacystis cyanea n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO27861 Laggera aurita Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17831 Millettia racemosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28262 Marasmius graminum Species Marasmiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17839 Machaerium mucronulatum Species Dolichopodidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27220 Centaurea cheiranthifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9604 Amycolatopsis lurida Species Pseudonocardiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO28174 Poterium sanguisorba Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28253 Ceratiomyxa fruticulosa Species Ceratiomyxaceae 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
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000.0 nM PMID[496140]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000.0 nM PMID[496140]
NPT81 Cell Line A549 Homo sapiens IC50 > 40000.0 nM PMID[496140]
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000.0 nM PMID[496140]
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000.0 nM PMID[496140]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 93300.0 nM PMID[496138]
NPT2 Others Unspecified Imax = 13.8 % PMID[496139]
NPT2 Others Unspecified Imax = 7.7 % PMID[496139]

☑ 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 NPC91858 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
0.971 High Similarity NPC243342
0.971 High Similarity NPC477138
0.9571 High Similarity NPC291503
0.9565 High Similarity NPC182717
0.9429 High Similarity NPC471797
0.942 High Similarity NPC242001
0.9306 High Similarity NPC477924
0.9306 High Similarity NPC471798
0.9296 High Similarity NPC477923
0.9296 High Similarity NPC66566
0.9286 High Similarity NPC471799
0.9275 High Similarity NPC145498
0.9178 High Similarity NPC230295
0.9178 High Similarity NPC98386
0.9178 High Similarity NPC158662
0.9178 High Similarity NPC196753
0.9178 High Similarity NPC253807
0.9167 High Similarity NPC106432
0.9155 High Similarity NPC100334
0.9143 High Similarity NPC110799
0.9143 High Similarity NPC167706
0.9067 High Similarity NPC249423
0.9054 High Similarity NPC53744
0.9041 High Similarity NPC472805
0.9041 High Similarity NPC157996
0.9041 High Similarity NPC91594
0.9041 High Similarity NPC101475
0.9041 High Similarity NPC90979
0.9041 High Similarity NPC40394
0.9041 High Similarity NPC34177
0.9014 High Similarity NPC68443
0.8933 High Similarity NPC96362
0.8933 High Similarity NPC287749
0.8919 High Similarity NPC474989
0.8919 High Similarity NPC99168
0.8919 High Similarity NPC470396
0.8919 High Similarity NPC22955
0.8919 High Similarity NPC300499
0.8904 High Similarity NPC477925
0.8904 High Similarity NPC265328
0.8904 High Similarity NPC134330
0.8904 High Similarity NPC274079
0.8904 High Similarity NPC129165
0.8904 High Similarity NPC27765
0.8904 High Similarity NPC120098
0.8904 High Similarity NPC290598
0.8904 High Similarity NPC189883
0.8904 High Similarity NPC253190
0.8904 High Similarity NPC30590
0.8904 High Similarity NPC265588
0.8904 High Similarity NPC122418
0.8841 High Similarity NPC197805
0.8831 High Similarity NPC237795
0.8831 High Similarity NPC82538
0.8816 High Similarity NPC142163
0.8816 High Similarity NPC476646
0.8816 High Similarity NPC242350
0.88 High Similarity NPC291379
0.88 High Similarity NPC1319
0.8784 High Similarity NPC470711
0.8784 High Similarity NPC130136
0.8784 High Similarity NPC470758
0.8784 High Similarity NPC214570
0.8767 High Similarity NPC34700
0.8767 High Similarity NPC471723
0.8767 High Similarity NPC257347
0.8767 High Similarity NPC138374
0.8767 High Similarity NPC141071
0.8732 High Similarity NPC92801
0.8714 High Similarity NPC208999
0.8701 High Similarity NPC47763
0.8701 High Similarity NPC30166
0.8696 High Similarity NPC286669
0.8696 High Similarity NPC476039
0.8696 High Similarity NPC222366
0.8684 High Similarity NPC295131
0.8684 High Similarity NPC236112
0.8676 High Similarity NPC225415
0.8667 High Similarity NPC83351
0.8667 High Similarity NPC148977
0.8667 High Similarity NPC138621
0.8667 High Similarity NPC167891
0.8667 High Similarity NPC476314
0.8667 High Similarity NPC244385
0.8667 High Similarity NPC72507
0.8667 High Similarity NPC275910
0.8667 High Similarity NPC167037
0.8667 High Similarity NPC6978
0.8667 High Similarity NPC285761
0.8667 High Similarity NPC11908
0.8649 High Similarity NPC113733
0.8649 High Similarity NPC470749
0.8649 High Similarity NPC240604
0.8649 High Similarity NPC237460
0.8649 High Similarity NPC106364
0.8649 High Similarity NPC107059
0.8649 High Similarity NPC202642
0.8649 High Similarity NPC321381
0.8649 High Similarity NPC46160
0.8649 High Similarity NPC470362
0.8649 High Similarity NPC321016
0.8649 High Similarity NPC300324
0.8649 High Similarity NPC73875
0.863 High Similarity NPC306727
0.863 High Similarity NPC469593
0.863 High Similarity NPC469534
0.863 High Similarity NPC201048
0.863 High Similarity NPC476366
0.863 High Similarity NPC469533
0.8611 High Similarity NPC164022
0.8592 High Similarity NPC9942
0.8592 High Similarity NPC210323
0.859 High Similarity NPC253402
0.859 High Similarity NPC159168
0.8571 High Similarity NPC474531
0.8571 High Similarity NPC470383
0.8553 High Similarity NPC273410
0.8553 High Similarity NPC472463
0.8553 High Similarity NPC30986
0.8553 High Similarity NPC209430
0.8553 High Similarity NPC80530
0.8553 High Similarity NPC100906
0.8533 High Similarity NPC155986
0.8533 High Similarity NPC198968
0.8533 High Similarity NPC318495
0.8514 High Similarity NPC136188
0.8514 High Similarity NPC118508
0.8514 High Similarity NPC162742
0.8514 High Similarity NPC288035
0.8514 High Similarity NPC230301
0.8514 High Similarity NPC304309
0.8514 High Similarity NPC285893
0.8514 High Similarity NPC22105
0.8514 High Similarity NPC121744
0.8514 High Similarity NPC28657
0.8514 High Similarity NPC134847
0.8514 High Similarity NPC322353
0.8481 Intermediate Similarity NPC205845
0.8481 Intermediate Similarity NPC470077
0.8481 Intermediate Similarity NPC238992
0.8472 Intermediate Similarity NPC34834
0.8462 Intermediate Similarity NPC101462
0.8462 Intermediate Similarity NPC248886
0.8462 Intermediate Similarity NPC49964
0.8462 Intermediate Similarity NPC218616
0.8462 Intermediate Similarity NPC296701
0.8462 Intermediate Similarity NPC470049
0.8462 Intermediate Similarity NPC48362
0.8462 Intermediate Similarity NPC304285
0.8462 Intermediate Similarity NPC87489
0.8451 Intermediate Similarity NPC32055
0.8451 Intermediate Similarity NPC94192
0.8451 Intermediate Similarity NPC2648
0.8442 Intermediate Similarity NPC164840
0.8442 Intermediate Similarity NPC241290
0.8442 Intermediate Similarity NPC209944
0.8442 Intermediate Similarity NPC322313
0.8442 Intermediate Similarity NPC234193
0.8442 Intermediate Similarity NPC236237
0.8442 Intermediate Similarity NPC13554
0.8442 Intermediate Similarity NPC102253
0.8429 Intermediate Similarity NPC149680
0.8421 Intermediate Similarity NPC473943
0.8421 Intermediate Similarity NPC87604
0.8421 Intermediate Similarity NPC474216
0.8421 Intermediate Similarity NPC307965
0.8421 Intermediate Similarity NPC477522
0.8421 Intermediate Similarity NPC76931
0.8421 Intermediate Similarity NPC476949
0.8421 Intermediate Similarity NPC205455
0.8421 Intermediate Similarity NPC65897
0.8421 Intermediate Similarity NPC302041
0.8421 Intermediate Similarity NPC18603
0.8421 Intermediate Similarity NPC85346
0.8421 Intermediate Similarity NPC186191
0.8421 Intermediate Similarity NPC318136
0.8421 Intermediate Similarity NPC312328
0.8406 Intermediate Similarity NPC144650
0.8406 Intermediate Similarity NPC290367
0.84 Intermediate Similarity NPC96319
0.84 Intermediate Similarity NPC63958
0.8375 Intermediate Similarity NPC470360
0.8375 Intermediate Similarity NPC318390
0.8354 Intermediate Similarity NPC474789
0.8354 Intermediate Similarity NPC477818
0.8354 Intermediate Similarity NPC113978
0.8354 Intermediate Similarity NPC52108
0.8333 Intermediate Similarity NPC116202
0.8333 Intermediate Similarity NPC476431
0.8333 Intermediate Similarity NPC47761
0.8333 Intermediate Similarity NPC264245
0.8312 Intermediate Similarity NPC328714
0.8312 Intermediate Similarity NPC143182
0.8312 Intermediate Similarity NPC28862
0.8312 Intermediate Similarity NPC109546
0.8312 Intermediate Similarity NPC47982
0.8312 Intermediate Similarity NPC81306
0.8312 Intermediate Similarity NPC84694
0.831 Intermediate Similarity NPC69649
0.831 Intermediate Similarity NPC68703

  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 NPC91858 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
0.9054 High Similarity NPD7645 Phase 2
0.8514 High Similarity NPD7339 Approved
0.8514 High Similarity NPD6942 Approved
0.8442 Intermediate Similarity NPD7525 Registered
0.84 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.8026 Intermediate Similarity NPD8264 Approved
0.7895 Intermediate Similarity NPD6926 Approved
0.7895 Intermediate Similarity NPD6924 Approved
0.7867 Intermediate Similarity NPD7152 Approved
0.7867 Intermediate Similarity NPD7150 Approved
0.7867 Intermediate Similarity NPD7151 Approved
0.7831 Intermediate Similarity NPD3618 Phase 1
0.7805 Intermediate Similarity NPD4786 Approved
0.7791 Intermediate Similarity NPD6079 Approved
0.7778 Intermediate Similarity NPD3667 Approved
0.7765 Intermediate Similarity NPD5328 Approved
0.7733 Intermediate Similarity NPD7143 Approved
0.7733 Intermediate Similarity NPD7144 Approved
0.7692 Intermediate Similarity NPD6933 Approved
0.7662 Intermediate Similarity NPD4785 Approved
0.7662 Intermediate Similarity NPD4784 Approved
0.7632 Intermediate Similarity NPD4243 Approved
0.7625 Intermediate Similarity NPD6929 Approved
0.76 Intermediate Similarity NPD6922 Approved
0.76 Intermediate Similarity NPD6923 Approved
0.7595 Intermediate Similarity NPD6932 Approved
0.7586 Intermediate Similarity NPD7515 Phase 2
0.7531 Intermediate Similarity NPD7509 Discontinued
0.7531 Intermediate Similarity NPD6931 Approved
0.7531 Intermediate Similarity NPD6930 Phase 2
0.75 Intermediate Similarity NPD7145 Approved
0.7381 Intermediate Similarity NPD3666 Approved
0.7381 Intermediate Similarity NPD3133 Approved
0.7381 Intermediate Similarity NPD3665 Phase 1
0.7375 Intermediate Similarity NPD6925 Approved
0.7375 Intermediate Similarity NPD5776 Phase 2
0.7326 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD7332 Phase 2
0.7317 Intermediate Similarity NPD4748 Discontinued
0.7317 Intermediate Similarity NPD7514 Phase 3
0.7303 Intermediate Similarity NPD4202 Approved
0.7284 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD6695 Phase 3
0.7253 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD5221 Approved
0.7253 Intermediate Similarity NPD5222 Approved
0.7229 Intermediate Similarity NPD6902 Approved
0.7222 Intermediate Similarity NPD7748 Approved
0.7204 Intermediate Similarity NPD5285 Approved
0.7204 Intermediate Similarity NPD5286 Approved
0.7204 Intermediate Similarity NPD4696 Approved
0.7195 Intermediate Similarity NPD6683 Phase 2
0.7195 Intermediate Similarity NPD4195 Approved
0.7176 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD4755 Approved
0.7174 Intermediate Similarity NPD5173 Approved
0.7125 Intermediate Similarity NPD5275 Approved
0.7125 Intermediate Similarity NPD4190 Phase 3
0.7097 Intermediate Similarity NPD5290 Discontinued
0.7093 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD6893 Approved
0.7065 Intermediate Similarity NPD4697 Phase 3
0.7053 Intermediate Similarity NPD5225 Approved
0.7053 Intermediate Similarity NPD5226 Approved
0.7053 Intermediate Similarity NPD4633 Approved
0.7053 Intermediate Similarity NPD5224 Approved
0.7053 Intermediate Similarity NPD5211 Phase 2
0.7024 Intermediate Similarity NPD6898 Phase 1
0.7021 Intermediate Similarity NPD4700 Approved
0.7011 Intermediate Similarity NPD5279 Phase 3
0.7 Intermediate Similarity NPD6411 Approved
0.6989 Remote Similarity NPD7902 Approved
0.6979 Remote Similarity NPD5174 Approved
0.6979 Remote Similarity NPD5175 Approved
0.6977 Remote Similarity NPD3668 Phase 3
0.6966 Remote Similarity NPD4753 Phase 2
0.6947 Remote Similarity NPD5223 Approved
0.6932 Remote Similarity NPD7750 Discontinued
0.6932 Remote Similarity NPD7524 Approved
0.6923 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6399 Phase 3
0.6915 Remote Similarity NPD7638 Approved
0.6907 Remote Similarity NPD5141 Approved
0.6905 Remote Similarity NPD4695 Discontinued
0.6892 Remote Similarity NPD368 Approved
0.6869 Remote Similarity NPD6899 Approved
0.6869 Remote Similarity NPD6881 Approved
0.6842 Remote Similarity NPD7639 Approved
0.6842 Remote Similarity NPD7640 Approved
0.6837 Remote Similarity NPD5739 Approved
0.6837 Remote Similarity NPD6675 Approved
0.6837 Remote Similarity NPD6402 Approved
0.6837 Remote Similarity NPD7128 Approved
0.6778 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6778 Remote Similarity NPD6101 Approved
0.6774 Remote Similarity NPD4629 Approved
0.6774 Remote Similarity NPD5210 Approved
0.6768 Remote Similarity NPD5697 Approved
0.6744 Remote Similarity NPD4221 Approved
0.6744 Remote Similarity NPD4223 Phase 3
0.6737 Remote Similarity NPD4225 Approved
0.6733 Remote Similarity NPD7102 Approved
0.6733 Remote Similarity NPD6883 Approved
0.6733 Remote Similarity NPD7290 Approved
0.6706 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6705 Remote Similarity NPD5329 Approved
0.67 Remote Similarity NPD4729 Approved
0.67 Remote Similarity NPD4730 Approved
0.67 Remote Similarity NPD7320 Approved
0.6667 Remote Similarity NPD7900 Approved
0.6667 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6649 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD4768 Approved
0.6667 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD6650 Approved
0.6667 Remote Similarity NPD4767 Approved
0.6667 Remote Similarity NPD6617 Approved
0.6634 Remote Similarity NPD6013 Approved
0.6634 Remote Similarity NPD6014 Approved
0.6634 Remote Similarity NPD6012 Approved
0.6634 Remote Similarity NPD6373 Approved
0.6634 Remote Similarity NPD6372 Approved
0.6633 Remote Similarity NPD4754 Approved
0.6632 Remote Similarity NPD6083 Phase 2
0.6632 Remote Similarity NPD6084 Phase 2
0.663 Remote Similarity NPD7087 Discontinued
0.6629 Remote Similarity NPD7521 Approved
0.6629 Remote Similarity NPD7146 Approved
0.6629 Remote Similarity NPD4623 Approved
0.6629 Remote Similarity NPD4519 Discontinued
0.6629 Remote Similarity NPD7334 Approved
0.6629 Remote Similarity NPD6684 Approved
0.6629 Remote Similarity NPD5330 Approved
0.6629 Remote Similarity NPD6409 Approved
0.6629 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6602 Remote Similarity NPD6882 Approved
0.6602 Remote Similarity NPD8297 Approved
0.66 Remote Similarity NPD5701 Approved
0.6591 Remote Similarity NPD4197 Approved
0.6569 Remote Similarity NPD5247 Approved
0.6569 Remote Similarity NPD5249 Phase 3
0.6569 Remote Similarity NPD5248 Approved
0.6569 Remote Similarity NPD4634 Approved
0.6569 Remote Similarity NPD5250 Approved
0.6569 Remote Similarity NPD5251 Approved
0.6556 Remote Similarity NPD3573 Approved
0.6535 Remote Similarity NPD5128 Approved
0.6535 Remote Similarity NPD6011 Approved
0.6535 Remote Similarity NPD5168 Approved
0.6528 Remote Similarity NPD342 Phase 1
0.6522 Remote Similarity NPD7136 Phase 2
0.6505 Remote Similarity NPD5216 Approved
0.6505 Remote Similarity NPD5215 Approved
0.6505 Remote Similarity NPD5217 Approved
0.6484 Remote Similarity NPD6903 Approved
0.6484 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6477 Remote Similarity NPD4788 Approved
0.6471 Remote Similarity NPD3617 Approved
0.6452 Remote Similarity NPD8035 Phase 2
0.6452 Remote Similarity NPD7637 Suspended
0.6452 Remote Similarity NPD8034 Phase 2
0.6444 Remote Similarity NPD5690 Phase 2
0.6444 Remote Similarity NPD5205 Approved
0.6444 Remote Similarity NPD4138 Approved
0.6444 Remote Similarity NPD4690 Approved
0.6444 Remote Similarity NPD4688 Approved
0.6444 Remote Similarity NPD4689 Approved
0.6444 Remote Similarity NPD4693 Phase 3
0.6438 Remote Similarity NPD4219 Approved
0.6429 Remote Similarity NPD4159 Approved
0.642 Remote Similarity NPD4787 Phase 1
0.6413 Remote Similarity NPD6051 Approved
0.6408 Remote Similarity NPD5169 Approved
0.6408 Remote Similarity NPD5135 Approved
0.6408 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6383 Remote Similarity NPD5779 Approved
0.6383 Remote Similarity NPD5778 Approved
0.6355 Remote Similarity NPD7115 Discovery
0.6346 Remote Similarity NPD5127 Approved
0.6346 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6304 Remote Similarity NPD5737 Approved
0.6304 Remote Similarity NPD6672 Approved
0.6304 Remote Similarity NPD4723 Approved
0.6304 Remote Similarity NPD4722 Approved
0.6296 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6296 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6412 Phase 2
0.6265 Remote Similarity NPD4732 Discontinued
0.6264 Remote Similarity NPD4694 Approved
0.6264 Remote Similarity NPD5280 Approved
0.6262 Remote Similarity NPD6868 Approved
0.625 Remote Similarity NPD5695 Phase 3
0.6239 Remote Similarity NPD7100 Approved
0.6239 Remote Similarity NPD7101 Approved
0.6237 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6235 Remote Similarity NPD6117 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