Structure

Physi-Chem Properties

Molecular Weight:  428.37
Volume:  488.222
LogP:  6.68
LogD:  6.145
LogS:  -6.321
# Rotatable Bonds:  6
TPSA:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.485
Synthetic Accessibility Score:  4.535
Fsp3:  0.897
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.875
MDCK Permeability:  1.4973768884374294e-05
Pgp-inhibitor:  0.997
Pgp-substrate:  0.013
Human Intestinal Absorption (HIA):  0.003
20% Bioavailability (F20%):  0.928
30% Bioavailability (F30%):  0.866

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.197
Plasma Protein Binding (PPB):  95.43596649169922%
Volume Distribution (VD):  1.201
Pgp-substrate:  1.3437937498092651%

ADMET: Metabolism

CYP1A2-inhibitor:  0.075
CYP1A2-substrate:  0.681
CYP2C19-inhibitor:  0.228
CYP2C19-substrate:  0.957
CYP2C9-inhibitor:  0.274
CYP2C9-substrate:  0.091
CYP2D6-inhibitor:  0.057
CYP2D6-substrate:  0.268
CYP3A4-inhibitor:  0.723
CYP3A4-substrate:  0.893

ADMET: Excretion

Clearance (CL):  5.861
Half-life (T1/2):  0.136

ADMET: Toxicity

hERG Blockers:  0.775
Human Hepatotoxicity (H-HT):  0.203
Drug-inuced Liver Injury (DILI):  0.179
AMES Toxicity:  0.005
Rat Oral Acute Toxicity:  0.007
Maximum Recommended Daily Dose:  0.254
Skin Sensitization:  0.954
Carcinogencity:  0.06
Eye Corrosion:  0.332
Eye Irritation:  0.712
Respiratory Toxicity:  0.917

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

  Natural Product: NPC145879

Natural Product ID:  NPC145879
Common Name*:   7-Oxositosterol
IUPAC Name:   (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Synonyms:  
Standard InCHIKey:  ICFXJOAKQGDRCT-ZIHMWMKCSA-N
Standard InCHI:  InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
SMILES:  CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL254780
PubChem CID:   160608
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000258] Steroids and steroid derivatives
        • [CHEMONTID:0002031] Stigmastanes and derivatives

*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
NPO26992 Sophora leachiana Species Fabaceae Eukaryota n.a. root n.a. DOI[10.1016/0031-9422(90)85209-X]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(98)00092-2]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. DOI[10.3987/COM-96-7609.]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. Caribbean n.a. PMID[10021943]
NPO4331 Plakortis lita Species Plakinidae Eukaryota n.a. Palauan n.a. PMID[10479343]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. PMID[10705751]
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota n.a. aerial part n.a. PMID[11141127]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. Taiwan n.a. PMID[11277748]
NPO4331 Plakortis lita Species Plakinidae Eukaryota n.a. Okinawan n.a. PMID[11277756]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. PMID[11473426]
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[11575945]
NPO7193 Persicaria lapathifolia Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[11678656]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. seed n.a. PMID[12822897]
NPO21341 Morus macroura Species Moraceae Eukaryota n.a. stem n.a. PMID[15467233]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[15595606]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. n.a. n.a. PMID[15921424]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. PMID[16038566]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16562827]
NPO25126 Sarcophyton latum Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[16724849]
NPO25126 Sarcophyton latum Species Orchidaceae Eukaryota n.a. Hainan soft coral n.a. PMID[16724849]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. stem n.a. PMID[16964757]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. root n.a. PMID[17480099]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota roots Phitsanulok Province, Thailand 2004-MAY PMID[17480099]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. n.a. n.a. PMID[17548953]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. PMID[18064621]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. root n.a. PMID[18064621]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. PMID[18081254]
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[18163582]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota n.a. stem n.a. PMID[18471021]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota stem n.a. n.a. PMID[18471021]
NPO26203 Dysidea villosa Species Dysideidae Eukaryota n.a. Hainan, China n.a. PMID[19091557]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota Stems n.a. n.a. PMID[19534471]
NPO13341 Bryopsis pennata Species Bryopsidaceae Eukaryota n.a. Hawaiian n.a. PMID[19916528]
NPO13379 Schizanthus tricolor Species Solanaceae Eukaryota Aerial parts n.a. n.a. PMID[20166702]
NPO10464 Epipedobates anthonyi Species Dendrobatidae Eukaryota n.a. n.a. n.a. PMID[20337496]
NPO11266 Garcinia cambogia Species Clusiaceae Eukaryota n.a. exocarp n.a. PMID[21114277]
NPO13379 Schizanthus tricolor Species Solanaceae Eukaryota n.a. aerial part n.a. PMID[21171571]
NPO32523 solanum violaceum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[22413887]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. rhizome n.a. PMID[23059629]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[23265519]
NPO25738 Tanacetum praeteritum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[23501116]
NPO32523 solanum violaceum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[23511021]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. n.a. n.a. PMID[23806071]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. root n.a. PMID[24257774]
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[24459770]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. n.a. n.a. PMID[24675423]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[24698790]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. Bako, Ethiopia PMID[24926420]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. Enemore, Ethiopia PMID[24926420]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. Gedo, Ethiopia PMID[24926420]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. Holleta, Ethiopia PMID[24926420]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. China n.a. PMID[25115700]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. PMID[25924520]
NPO1451 Aspergillus duricaulis Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[26517152]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[26666037]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[27128895]
NPO8247 Austrobaileya scandens Species Austrobaileyaceae Eukaryota n.a. n.a. n.a. PMID[27214307]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[27934031]
NPO25406 Celastrus monospermus Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[28006915]
NPO2861 Pentaceraster regulus Species n.a. n.a. n.a. n.a. n.a. PMID[28981263]
NPO3013 Clathria basilana Species Microcionidae Eukaryota n.a. n.a. n.a. PMID[29094598]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota Resinous Wood n.a. n.a. PMID[29227647]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. PMID[30892891]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[7798955]
NPO23441 Schisandra sphaerandra Species Schisandraceae Eukaryota n.a. stem n.a. PMID[8778243]
NPO21610 Laurencia rigida Species Rhodomelaceae Eukaryota n.a. n.a. n.a. PMID[9358636]
NPO4331 Plakortis lita Species Plakinidae Eukaryota n.a. n.a. n.a. PMID[9722494]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. Database[FooDB]
NPO569 Micromelum integerrimum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19672 Hosta sieboldiana Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20787 Achyranthes aspera Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21341 Morus macroura Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26992 Sophora leachiana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7541 Ormosia hosiei Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18519 0thapodytes pittosporoides Species Icacinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24478 Morinda coreia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13473 Anodendron affine Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25122 Conium maculatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11266 Garcinia cambogia Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11842 Petasites laevigatus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16741.1 Codonopsis pilosula var. modesta Varieties Campanulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19672 Hosta sieboldiana Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13473 Anodendron affine Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23441 Schisandra sphaerandra Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24478 Morinda coreia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26992 Sophora leachiana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5933 Drimia fugax Species Hyacinthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25122 Conium maculatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18519 0thapodytes pittosporoides Species Icacinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13313 Talipariti tiliaceum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14460 Berberis aquifolium Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16741.1 Codonopsis pilosula var. modesta Varieties Campanulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21341 Morus macroura Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11266 Garcinia cambogia Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20787 Achyranthes aspera Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5844 Schlumbergera truncata Species Cactaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7541 Ormosia hosiei Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO569 Micromelum integerrimum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11842 Petasites laevigatus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7193 Persicaria lapathifolia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26102 Aconitum campylorrhynchum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7541 Ormosia hosiei Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19672 Hosta sieboldiana Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO569 Micromelum integerrimum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25122 Conium maculatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26102 Aconitum campylorrhynchum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16803 Libanothamnus occultus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25122 Conium maculatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6828 Purpura aperta Species Muricidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6791 Malva rotundifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5280 Rubia tetragona Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12356 Aphelandra chamissoniana Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19561 Garcinia conrauana Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3192 Streptomyces prasinopilosus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO10901 Tessaria dodoneaefolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3357 Alnus cordata Species Betulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10464 Epipedobates anthonyi Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26924 Sphaerella asteroma n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO5582 Inocybe aeruginascens Species Inocybaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10468 Ficus beecheyana Species Ficidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9608 Lepraria citrina Species Stereocaulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22915 Stereocaulon azoreum Species Stereocaulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1490 Goldfussia yunnanensis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2861 Pentaceraster regulus Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO22670 Phebalium bilobum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9324 0techis scutatus Species Elapidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25406 Celastrus monospermus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO569 Micromelum integerrimum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18088 Euglena longa Species Euglenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7496 Artemisia gypsacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6425 Betula davurica Species Betulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28636 Vernonia lilacina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12006 Apis mellifera Species Apidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7541 Ormosia hosiei Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12897 Dolichospermum viguieri Species Aphanizomenonaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO13451 Pseudotsuga japonica Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14470 Polypodium decumanum Species Polypodiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11822 Antitrogus consanguineus Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26409 Plakortis simplex Species Plakinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21341 Morus macroura Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16741.1 Codonopsis pilosula var. modesta Varieties Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26789 Tephrosia bidwilli Species Geometridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22788 Barnettia kerrii n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26404 Aspergillus multicolor Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6305 Euphorbia jaxartica Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14369 Pocillopora eydouxi Species Pocilloporidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26690 Lactarius subpiperatus Species Lactariidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1462 Amomum sulcatum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1315 Sinomenium acutum Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24918 Jacobaea cannabifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25259 Schrebera swietenoides Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26105 Panax spinosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2994 Hornschuchia citriodora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25358 Senecio gilliesi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21610 Laurencia rigida Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3277 Salix alba Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25475 Syphonota geographica Species Aplysiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6053 Veronica intercedens Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13473 Anodendron affine Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14460 Berberis aquifolium Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4628 Aloe deltoideodonta Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1267 Acronychia laurifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4484 Maytenus obtusifolia Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22272 Raphanus raphanistrum Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO8247 Austrobaileya scandens Species Austrobaileyaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3026 Strophanthus hispidus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14169 Acrocarpia paniculata Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9569 Licaria chrysophylla Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22421 Microtropis japonica Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4700 Pertusaria truncata Species Pertusariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10544 Centaurea napifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25833 Asclepias subulata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4669 Hydnocarpus octandra Species Achariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9881 Petrosia hebes Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22734 Neopringlea integrifolia Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26051 Osmitopsis osmitoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26160 Thielavia terricola Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19586 Bougainvillea glabra Species Nyctaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22212 Rhizophora mangle Species Rhizophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8807 Laurentia longiflora n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO21441 Microglossa zeylanica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18478 Vernonia scorpioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25126 Sarcophyton latum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13178 Ornithoglossum viride Species Colchicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25714 Solanum spirale Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22264 Inula salsoloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14938 Cybister lateralimarginalis Species Dytiscidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24547 Xanthoria parietina Species Teloschistaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18809 Lyophyllum connatum Species Lyophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25994 Heliotropium glutinosum Species Heliotropiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2343 Haplopappus arbutoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4331 Plakortis lita Species Plakinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12521 Sphaeranthus confertifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13313 Talipariti tiliaceum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO134 Cassia artemisioides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26203 Dysidea villosa Species Dysideidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23441 Schisandra sphaerandra Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4944 Bactris plumeriana Species Arecaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3691 Albizia mollis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8977 0tholaena aschenborniana Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9215 Papaver glaucum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1380 Phylica rogersii Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25201 Aglaia pyramidata Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5933 Drimia fugax Species Hyacinthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26102 Aconitum campylorrhynchum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20787 Achyranthes aspera Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22890 Eutrochium purpureum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19672 Hosta sieboldiana Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10619 Berberis fremontii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13876 Cedrela salvadorensis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9533 Pterocaulon polystachyum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3331 Hedysarum sachalinense Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2455 Thermopsis mollis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11012 Knema attenuata Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27884 Sphacelaria arctica Species Sphacelariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7193 Persicaria lapathifolia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27114 Aconitum habaense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17344 Strychnos henningsii Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO772 Bosistoa floydii Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24478 Morinda coreia Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25802 Agave deserti Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13341 Bryopsis pennata Species Bryopsidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11266 Garcinia cambogia Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9292 Chalina arbuscula n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO1150 Juncus effusus Species Juncaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3013 Clathria basilana Species Microcionidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21776 Sesbania grandiflora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18218 Acanthophyllum sordidum Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3963 Hortonia floribunda Species Monimiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18724 Polyalthia stenopetala Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26347 Narcissus triandrus Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3005 Passiflora morifolia Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25738 Tanacetum praeteritum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4888 Salvia divaricata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8024 Diplopteraster multipes Species Pterasteridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11824 Thermothelomyces thermophila Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19778 Streptomyces flaveus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO1451 Aspergillus duricaulis Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3817 Chrysosporium queenslandicum Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13669 Hertia cheirifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12921 Heloderma suspectum Species Helodermatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5844 Schlumbergera truncata Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25853 Sideritis argosphacelus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13834 Lecidea carpathica Species Lecideaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17102 Ocypus olens Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11842 Petasites laevigatus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7529 Viscum multinerve Species Viscaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19389 Roemeria refracta Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO403 Gentiana lutea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13379 Schizanthus tricolor Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20649 Rhizopogon pumilionus Species Rhizopogonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26849 Parmelia zollingeri Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26992 Sophora leachiana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4382 Elmerrillia papuana n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO345 Quercus laurifolia Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4851 Penstemon confertus Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3315 Eucalyptus hybr Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7401 Centaurea dealbata 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
NPT80 Cell Line Raji Homo sapiens Activity = 60.0 % PMID[482482]
NPT80 Cell Line Raji Homo sapiens Activity > 80.0 % PMID[482482]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 48000.0 nM PMID[482484]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[482485]
NPT81 Cell Line A549 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[482485]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[482485]
NPT65 Cell Line HepG2 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[482485]
NPT34 Cell Line BV-2 Mus musculus IC50 > 100000.0 nM PMID[482487]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 22.56 % PMID[482481]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 7.48 % PMID[482481]
NPT2 Others Unspecified Activity = 11.5 % PMID[482482]
NPT2 Others Unspecified Activity = 42.8 % PMID[482482]
NPT2 Others Unspecified Activity = 71.5 % PMID[482482]
NPT2 Others Unspecified Activity = 100.0 % PMID[482482]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 128000.0 nM PMID[482483]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 > 20.0 ug.mL-1 PMID[482485]

☑ 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 NPC145879 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
1.0 High Similarity NPC474732
1.0 High Similarity NPC474733
1.0 High Similarity NPC474778
1.0 High Similarity NPC31564
0.9877 High Similarity NPC475740
0.9877 High Similarity NPC58063
0.975 High Similarity NPC85774
0.975 High Similarity NPC59453
0.975 High Similarity NPC221758
0.975 High Similarity NPC214043
0.9639 High Similarity NPC186688
0.9639 High Similarity NPC268406
0.9639 High Similarity NPC31985
0.9639 High Similarity NPC1015
0.9639 High Similarity NPC26959
0.963 High Similarity NPC469948
0.9524 High Similarity NPC48010
0.9518 High Similarity NPC471722
0.9512 High Similarity NPC222613
0.9512 High Similarity NPC118648
0.9512 High Similarity NPC51014
0.9512 High Similarity NPC475022
0.9506 High Similarity NPC473246
0.9506 High Similarity NPC472265
0.95 High Similarity NPC151519
0.9405 High Similarity NPC309603
0.9405 High Similarity NPC473999
0.939 High Similarity NPC470574
0.9286 High Similarity NPC328313
0.9286 High Similarity NPC328539
0.9277 High Similarity NPC72133
0.9277 High Similarity NPC155011
0.9268 High Similarity NPC33913
0.9268 High Similarity NPC82902
0.9268 High Similarity NPC161423
0.9268 High Similarity NPC227064
0.9268 High Similarity NPC329043
0.9268 High Similarity NPC237712
0.9268 High Similarity NPC58841
0.9268 High Similarity NPC321187
0.925 High Similarity NPC2482
0.9195 High Similarity NPC245972
0.9195 High Similarity NPC196485
0.9186 High Similarity NPC272746
0.9186 High Similarity NPC475806
0.9186 High Similarity NPC473998
0.9176 High Similarity NPC474245
0.9176 High Similarity NPC76879
0.9176 High Similarity NPC32830
0.9176 High Similarity NPC86319
0.9176 High Similarity NPC477943
0.9176 High Similarity NPC275740
0.9176 High Similarity NPC119416
0.9167 High Similarity NPC93778
0.9157 High Similarity NPC474218
0.9157 High Similarity NPC471224
0.9146 High Similarity NPC476082
0.9146 High Similarity NPC278648
0.908 High Similarity NPC12722
0.908 High Similarity NPC474736
0.908 High Similarity NPC475255
0.907 High Similarity NPC85173
0.907 High Similarity NPC126993
0.907 High Similarity NPC191684
0.9059 High Similarity NPC53911
0.9059 High Similarity NPC143767
0.9059 High Similarity NPC131470
0.9048 High Similarity NPC469994
0.9048 High Similarity NPC20688
0.9048 High Similarity NPC327115
0.9012 High Similarity NPC472478
0.8977 High Similarity NPC8993
0.8977 High Similarity NPC111015
0.8966 High Similarity NPC168027
0.8966 High Similarity NPC185936
0.8966 High Similarity NPC131872
0.8941 High Similarity NPC90652
0.8941 High Similarity NPC474684
0.8941 High Similarity NPC141292
0.8941 High Similarity NPC317590
0.8941 High Similarity NPC142361
0.8941 High Similarity NPC136548
0.8929 High Similarity NPC202868
0.8929 High Similarity NPC197823
0.8929 High Similarity NPC474083
0.8902 High Similarity NPC121984
0.8902 High Similarity NPC136150
0.8889 High Similarity NPC108078
0.8876 High Similarity NPC271195
0.8864 High Similarity NPC109305
0.8864 High Similarity NPC250575
0.8864 High Similarity NPC69454
0.8851 High Similarity NPC183283
0.8837 High Similarity NPC470417
0.8837 High Similarity NPC474677
0.8837 High Similarity NPC193360
0.8837 High Similarity NPC292491
0.8837 High Similarity NPC310752
0.8837 High Similarity NPC471724
0.8824 High Similarity NPC94666
0.8824 High Similarity NPC473168
0.8824 High Similarity NPC94755
0.881 High Similarity NPC180834
0.8795 High Similarity NPC193347
0.8795 High Similarity NPC320514
0.8765 High Similarity NPC82635
0.8764 High Similarity NPC166906
0.875 High Similarity NPC321381
0.875 High Similarity NPC63748
0.875 High Similarity NPC321016
0.875 High Similarity NPC155304
0.875 High Similarity NPC233116
0.875 High Similarity NPC107059
0.8736 High Similarity NPC326627
0.8736 High Similarity NPC2983
0.8736 High Similarity NPC310010
0.8736 High Similarity NPC474704
0.8736 High Similarity NPC475921
0.8721 High Similarity NPC159046
0.8721 High Similarity NPC233836
0.8721 High Similarity NPC472484
0.8721 High Similarity NPC472481
0.8721 High Similarity NPC472482
0.8721 High Similarity NPC96496
0.8721 High Similarity NPC187376
0.8706 High Similarity NPC29447
0.8675 High Similarity NPC147066
0.8675 High Similarity NPC14151
0.8675 High Similarity NPC477372
0.8667 High Similarity NPC470016
0.8667 High Similarity NPC317586
0.8667 High Similarity NPC469599
0.8667 High Similarity NPC473170
0.8667 High Similarity NPC259286
0.8667 High Similarity NPC472932
0.8659 High Similarity NPC472490
0.8659 High Similarity NPC215843
0.8652 High Similarity NPC474807
0.8652 High Similarity NPC472930
0.8652 High Similarity NPC134826
0.8642 High Similarity NPC155986
0.8642 High Similarity NPC198968
0.8642 High Similarity NPC318495
0.8636 High Similarity NPC69622
0.8636 High Similarity NPC171441
0.8636 High Similarity NPC320026
0.8625 High Similarity NPC230301
0.8625 High Similarity NPC304309
0.8625 High Similarity NPC285893
0.8625 High Similarity NPC288035
0.8625 High Similarity NPC134847
0.8625 High Similarity NPC136188
0.8625 High Similarity NPC22105
0.8625 High Similarity NPC162742
0.8625 High Similarity NPC28657
0.8621 High Similarity NPC242864
0.8621 High Similarity NPC206060
0.8621 High Similarity NPC472802
0.8605 High Similarity NPC89077
0.8605 High Similarity NPC28252
0.8605 High Similarity NPC158393
0.8605 High Similarity NPC55309
0.8588 High Similarity NPC165064
0.8588 High Similarity NPC25833
0.8588 High Similarity NPC144258
0.8587 High Similarity NPC103051
0.8587 High Similarity NPC114274
0.8571 High Similarity NPC328351
0.8571 High Similarity NPC471463
0.8571 High Similarity NPC48362
0.8571 High Similarity NPC96859
0.8571 High Similarity NPC310989
0.8571 High Similarity NPC192428
0.8571 High Similarity NPC260956
0.8571 High Similarity NPC328162
0.8571 High Similarity NPC305483
0.8571 High Similarity NPC212083
0.8571 High Similarity NPC249954
0.8556 High Similarity NPC474690
0.8556 High Similarity NPC292793
0.8554 High Similarity NPC164999
0.8539 High Similarity NPC154101
0.8539 High Similarity NPC19114
0.8539 High Similarity NPC262870
0.8539 High Similarity NPC189520
0.8539 High Similarity NPC86266
0.8539 High Similarity NPC212301
0.8539 High Similarity NPC110657
0.8537 High Similarity NPC477522
0.8537 High Similarity NPC473943
0.8537 High Similarity NPC474216
0.8537 High Similarity NPC87604
0.8523 High Similarity NPC77168
0.8523 High Similarity NPC250592
0.8523 High Similarity NPC77263
0.8523 High Similarity NPC102414
0.8523 High Similarity NPC84271
0.8523 High Similarity NPC472475
0.8523 High Similarity NPC146554
0.8523 High Similarity NPC472477

  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 NPC145879 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
0.975 High Similarity NPD4786 Approved
0.95 High Similarity NPD3667 Approved
0.9405 High Similarity NPD5328 Approved
0.9277 High Similarity NPD3618 Phase 1
0.9268 High Similarity NPD3666 Approved
0.9268 High Similarity NPD3665 Phase 1
0.9268 High Similarity NPD3133 Approved
0.9186 High Similarity NPD6079 Approved
0.8864 High Similarity NPD4202 Approved
0.8824 High Similarity NPD5279 Phase 3
0.8795 High Similarity NPD4223 Phase 3
0.8795 High Similarity NPD4221 Approved
0.8736 High Similarity NPD4753 Phase 2
0.8706 High Similarity NPD5329 Approved
0.8652 High Similarity NPD6399 Phase 3
0.8625 High Similarity NPD6942 Approved
0.8625 High Similarity NPD7339 Approved
0.8588 High Similarity NPD4197 Approved
0.8588 High Similarity NPD3668 Phase 3
0.8571 High Similarity NPD5220 Clinical (unspecified phase)
0.8571 High Similarity NPD4697 Phase 3
0.8571 High Similarity NPD5222 Approved
0.8571 High Similarity NPD5221 Approved
0.8478 Intermediate Similarity NPD4755 Approved
0.8478 Intermediate Similarity NPD5173 Approved
0.8391 Intermediate Similarity NPD5330 Approved
0.8391 Intermediate Similarity NPD4693 Phase 3
0.8391 Intermediate Similarity NPD4689 Approved
0.8391 Intermediate Similarity NPD7334 Approved
0.8391 Intermediate Similarity NPD6409 Approved
0.8391 Intermediate Similarity NPD7146 Approved
0.8391 Intermediate Similarity NPD4138 Approved
0.8391 Intermediate Similarity NPD5205 Approved
0.8391 Intermediate Similarity NPD4690 Approved
0.8391 Intermediate Similarity NPD7521 Approved
0.8391 Intermediate Similarity NPD4688 Approved
0.8391 Intermediate Similarity NPD6684 Approved
0.8333 Intermediate Similarity NPD7515 Phase 2
0.8313 Intermediate Similarity NPD3617 Approved
0.8298 Intermediate Similarity NPD5286 Approved
0.8298 Intermediate Similarity NPD4700 Approved
0.8298 Intermediate Similarity NPD4696 Approved
0.8298 Intermediate Similarity NPD5285 Approved
0.8293 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.828 Intermediate Similarity NPD6083 Phase 2
0.828 Intermediate Similarity NPD6084 Phase 2
0.8261 Intermediate Similarity NPD5210 Approved
0.8261 Intermediate Similarity NPD4629 Approved
0.8256 Intermediate Similarity NPD4788 Approved
0.8211 Intermediate Similarity NPD5223 Approved
0.8202 Intermediate Similarity NPD5737 Approved
0.8202 Intermediate Similarity NPD6672 Approved
0.8202 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.8202 Intermediate Similarity NPD6903 Approved
0.8182 Intermediate Similarity NPD5280 Approved
0.8182 Intermediate Similarity NPD4694 Approved
0.8182 Intermediate Similarity NPD5690 Phase 2
0.8125 Intermediate Similarity NPD4747 Approved
0.8125 Intermediate Similarity NPD5211 Phase 2
0.8125 Intermediate Similarity NPD4633 Approved
0.8125 Intermediate Similarity NPD5224 Approved
0.8125 Intermediate Similarity NPD5226 Approved
0.8125 Intermediate Similarity NPD5225 Approved
0.8118 Intermediate Similarity NPD4695 Discontinued
0.8068 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8061 Intermediate Similarity NPD6402 Approved
0.8061 Intermediate Similarity NPD5739 Approved
0.8061 Intermediate Similarity NPD7128 Approved
0.8061 Intermediate Similarity NPD6675 Approved
0.8041 Intermediate Similarity NPD5174 Approved
0.8041 Intermediate Similarity NPD4754 Approved
0.8041 Intermediate Similarity NPD5175 Approved
0.8 Intermediate Similarity NPD4137 Phase 3
0.8 Intermediate Similarity NPD4195 Approved
0.7978 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD5141 Approved
0.7957 Intermediate Similarity NPD7748 Approved
0.7907 Intermediate Similarity NPD7525 Registered
0.7901 Intermediate Similarity NPD4691 Approved
0.79 Intermediate Similarity NPD6881 Approved
0.79 Intermediate Similarity NPD7320 Approved
0.79 Intermediate Similarity NPD6899 Approved
0.7879 Intermediate Similarity NPD4768 Approved
0.7879 Intermediate Similarity NPD4767 Approved
0.7872 Intermediate Similarity NPD5695 Phase 3
0.7831 Intermediate Similarity NPD6926 Approved
0.7831 Intermediate Similarity NPD5733 Approved
0.7831 Intermediate Similarity NPD6924 Approved
0.7822 Intermediate Similarity NPD6372 Approved
0.7822 Intermediate Similarity NPD6373 Approved
0.7812 Intermediate Similarity NPD5696 Approved
0.7805 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD5701 Approved
0.78 Intermediate Similarity NPD5697 Approved
0.7778 Intermediate Similarity NPD4519 Discontinued
0.7778 Intermediate Similarity NPD4623 Approved
0.7745 Intermediate Similarity NPD7102 Approved
0.7745 Intermediate Similarity NPD7290 Approved
0.7745 Intermediate Similarity NPD6883 Approved
0.7742 Intermediate Similarity NPD5281 Approved
0.7742 Intermediate Similarity NPD5284 Approved
0.7723 Intermediate Similarity NPD4729 Approved
0.7723 Intermediate Similarity NPD5128 Approved
0.7723 Intermediate Similarity NPD6011 Approved
0.7723 Intermediate Similarity NPD4730 Approved
0.7723 Intermediate Similarity NPD5168 Approved
0.7717 Intermediate Similarity NPD6904 Approved
0.7717 Intermediate Similarity NPD6673 Approved
0.7717 Intermediate Similarity NPD6080 Approved
0.7708 Intermediate Similarity NPD7902 Approved
0.767 Intermediate Similarity NPD6869 Approved
0.767 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD6650 Approved
0.767 Intermediate Similarity NPD6617 Approved
0.767 Intermediate Similarity NPD8130 Phase 1
0.767 Intermediate Similarity NPD6649 Approved
0.767 Intermediate Similarity NPD6847 Approved
0.7647 Intermediate Similarity NPD6933 Approved
0.7647 Intermediate Similarity NPD6012 Approved
0.7647 Intermediate Similarity NPD6014 Approved
0.7647 Intermediate Similarity NPD6013 Approved
0.7634 Intermediate Similarity NPD4096 Approved
0.7629 Intermediate Similarity NPD7638 Approved
0.7624 Intermediate Similarity NPD6412 Phase 2
0.7619 Intermediate Similarity NPD4058 Approved
0.7619 Intermediate Similarity NPD4784 Approved
0.7619 Intermediate Similarity NPD4687 Approved
0.7619 Intermediate Similarity NPD4785 Approved
0.7614 Intermediate Similarity NPD4692 Approved
0.7614 Intermediate Similarity NPD4139 Approved
0.7609 Intermediate Similarity NPD4518 Approved
0.7609 Intermediate Similarity NPD5208 Approved
0.7596 Intermediate Similarity NPD6882 Approved
0.7596 Intermediate Similarity NPD8297 Approved
0.759 Intermediate Similarity NPD7150 Approved
0.759 Intermediate Similarity NPD4243 Approved
0.759 Intermediate Similarity NPD5276 Approved
0.759 Intermediate Similarity NPD7151 Approved
0.759 Intermediate Similarity NPD7152 Approved
0.7582 Intermediate Similarity NPD6098 Approved
0.7573 Intermediate Similarity NPD5135 Approved
0.7573 Intermediate Similarity NPD5249 Phase 3
0.7573 Intermediate Similarity NPD5248 Approved
0.7573 Intermediate Similarity NPD5250 Approved
0.7573 Intermediate Similarity NPD5251 Approved
0.7573 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7573 Intermediate Similarity NPD4634 Approved
0.7573 Intermediate Similarity NPD5169 Approved
0.7573 Intermediate Similarity NPD5247 Approved
0.7561 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD6923 Approved
0.7561 Intermediate Similarity NPD6922 Approved
0.7551 Intermediate Similarity NPD7639 Approved
0.7551 Intermediate Similarity NPD7640 Approved
0.7527 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5215 Approved
0.75 Intermediate Similarity NPD5127 Approved
0.75 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5217 Approved
0.75 Intermediate Similarity NPD5216 Approved
0.7477 Intermediate Similarity NPD7115 Discovery
0.7474 Intermediate Similarity NPD5133 Approved
0.747 Intermediate Similarity NPD4789 Approved
0.747 Intermediate Similarity NPD4244 Approved
0.747 Intermediate Similarity NPD4245 Approved
0.747 Intermediate Similarity NPD7143 Approved
0.747 Intermediate Similarity NPD7144 Approved
0.7439 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD7900 Approved
0.7386 Intermediate Similarity NPD6929 Approved
0.7386 Intermediate Similarity NPD7645 Phase 2
0.7383 Intermediate Similarity NPD6868 Approved
0.7368 Intermediate Similarity NPD6050 Approved
0.7368 Intermediate Similarity NPD8035 Phase 2
0.7368 Intermediate Similarity NPD8034 Phase 2
0.7368 Intermediate Similarity NPD5693 Phase 1
0.7358 Intermediate Similarity NPD4632 Approved
0.7353 Intermediate Similarity NPD6008 Approved
0.7349 Intermediate Similarity NPD3698 Phase 2
0.7303 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD6931 Approved
0.7303 Intermediate Similarity NPD6930 Phase 2
0.7303 Intermediate Similarity NPD4748 Discontinued
0.729 Intermediate Similarity NPD5167 Approved
0.7273 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5290 Discontinued
0.7263 Intermediate Similarity NPD5207 Approved
0.7263 Intermediate Similarity NPD5692 Phase 3
0.7248 Intermediate Similarity NPD6335 Approved
0.7241 Intermediate Similarity NPD6117 Approved
0.7229 Intermediate Similarity NPD5360 Phase 3
0.7229 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD5091 Approved
0.7222 Intermediate Similarity NPD6274 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