Structure

Physi-Chem Properties

Molecular Weight:  374.1
Volume:  366.661
LogP:  2.197
LogD:  1.529
LogS:  -2.337
# Rotatable Bonds:  8
TPSA:  133.52
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.342
Synthetic Accessibility Score:  2.943
Fsp3:  0.158
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  1
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.208
MDCK Permeability:  1.1785155038523953e-05
Pgp-inhibitor:  0.004
Pgp-substrate:  0.004
Human Intestinal Absorption (HIA):  0.058
20% Bioavailability (F20%):  0.792
30% Bioavailability (F30%):  0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.036
Plasma Protein Binding (PPB):  95.57543182373047%
Volume Distribution (VD):  0.424
Pgp-substrate:  3.2218477725982666%

ADMET: Metabolism

CYP1A2-inhibitor:  0.823
CYP1A2-substrate:  0.272
CYP2C19-inhibitor:  0.518
CYP2C19-substrate:  0.052
CYP2C9-inhibitor:  0.767
CYP2C9-substrate:  0.87
CYP2D6-inhibitor:  0.407
CYP2D6-substrate:  0.574
CYP3A4-inhibitor:  0.492
CYP3A4-substrate:  0.199

ADMET: Excretion

Clearance (CL):  16.928
Half-life (T1/2):  0.957

ADMET: Toxicity

hERG Blockers:  0.032
Human Hepatotoxicity (H-HT):  0.227
Drug-inuced Liver Injury (DILI):  0.496
AMES Toxicity:  0.281
Rat Oral Acute Toxicity:  0.444
Maximum Recommended Daily Dose:  0.33
Skin Sensitization:  0.956
Carcinogencity:  0.21
Eye Corrosion:  0.005
Eye Irritation:  0.791
Respiratory Toxicity:  0.069

Download Data

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Similar NPs/Drugs  

  Natural Product: NPC168799

Natural Product ID:  NPC168799
Common Name*:   Methyl Rosmarinate
IUPAC Name:   methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Synonyms:   Methyl Rosmarinate
Standard InCHIKey:  XHALVRQBZGZHFE-BBOMDTFKSA-N
Standard InCHI:  InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
SMILES:  COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL241405
PubChem CID:   6479915
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000476] Cinnamic acids and derivatives
        • [CHEMONTID:0001391] Hydroxycinnamic acids and derivatives
          • [CHEMONTID:0000059] Coumaric acids 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
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[11374950]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. root n.a. PMID[11374966]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[11473439]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[11908994]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[12141863]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. Indonesia n.a. PMID[12467611]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota aerial parts Bangdung, Indonesia 2000-Aug PMID[12608860]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. Taiwan n.a. PMID[15104497]
NPO8282 Physalis viscosa Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[15730264]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[16038550]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota exudates n.a. n.a. PMID[16441065]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[17580910]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[17583950]
NPO21944 Laurencia mariannensis Species Rhodomelaceae Eukaryota n.a. n.a. n.a. PMID[18076141]
NPO6895 Elateriospermum tapos Species Euphorbiaceae Eukaryota leaves and stem Nakorn Si Thammarat Province, Thailand 2004-MAR PMID[18179177]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. root n.a. PMID[1823989]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota stems n.a. n.a. PMID[18558745]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[18855446]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[20455578]
NPO11472.1 Glechoma hederacea Under-species n.a. n.a. n.a. n.a. n.a. PMID[21530248]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21775156]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21824777]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[21954931]
NPO5877 Morus yunnanensis Species Moraceae Eukaryota n.a. n.a. n.a. PMID[22165973]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[23270478]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23286284]
NPO32804 hedyotis scandens Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[23333151]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[24108414]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[25396337]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota stems n.a. n.a. PMID[25891102]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. n.a. PMID[26473275]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[27295506]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[27569393]
NPO23000 Zephyranthes carinata Species Amaryllidaceae Eukaryota Whole Plants n.a. n.a. PMID[28898076]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29185738]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30351923]
NPO29255 Salvia chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30370766]
NPO3549 Euonymus maackii Species Celastraceae Eukaryota Seeds n.a. n.a. PMID[31713425]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[31747281]
NPO26123 Isodon serra Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[32993289]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. root n.a. PMID[3655791]
NPO458 Ophiarachna incrassata Species Ophiodermatidae Eukaryota n.a. n.a. n.a. PMID[7853009]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[8594148]
NPO74 Artemisia indica Species Asteraceae Eukaryota n.a. stem n.a. PMID[9748386]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota roots n.a. n.a. PMID[9834151]
NPO23226 Satureja montana Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. Database[FooDB]
NPO21824 Lycopus lucidus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23141 Angelica ursina Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10316 Glechoma longituba Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4014 Erigeron breviscapus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO21508 Tilia tomentosa Species Malvaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO23226 Satureja montana Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO10316 Glechoma longituba Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21881 Stephania succifera Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4014 Erigeron breviscapus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3549 Euonymus maackii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22071 Gentiana olivieri Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2248 Aiphanes horrida Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23141 Angelica ursina Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26123 Isodon serra Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21824 Lycopus lucidus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22462 Chlorophytum malayense Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10316 Glechoma longituba Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21824 Lycopus lucidus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21824 Lycopus lucidus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4014 Erigeron breviscapus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25902 Glechoma grandis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10316 Glechoma longituba Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20726 Ophioplocus japonicus Species Ophiolepididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20100 Ephedra lomatolepis Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5877 Morus yunnanensis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23062 Melibe leonina Species Dendronotidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22773 Teucrium alyssifolium Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10316 Glechoma longituba Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16275 Pterocaulon rugosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21384 Tetraria capillaris Species Cyperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29255 Salvia chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21453 Variolaria amara n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1680 Physalis angulata Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23183 Pinus halepensis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22462 Chlorophytum malayense Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1361 Chenopodium vulvaria Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO458 Ophiarachna incrassata Species Ophiodermatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21508 Tilia tomentosa Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22911 Enterococcus faecalis Species Enterococcaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO21881 Stephania succifera Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6895 Elateriospermum tapos Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20964 Picradeniopsis oppositifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6135 Ehretia philippinensis Species Ehretiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO74 Artemisia indica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19148 Gouania tomentosa Species Gobiesocidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22900 Orthosiphon stamineus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8282 Physalis viscosa Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4014 Erigeron breviscapus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21824 Lycopus lucidus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26123 Isodon serra Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10353 Rauvolfia tetraphylla Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21140 Igernella notabilis Species Dictyodendrillidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21944 Laurencia mariannensis Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4530 Erysimum marschallianum Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22137 Vernonia serratuloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10263 Alternaria tagetica Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7320 Nicotiana gossei Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22071 Gentiana olivieri Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23226 Satureja montana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27832 Pyrobaculum neutrophilum Species Thermoproteaceae Archaea n.a. n.a. n.a. Database[UNPD]
NPO11816.1 Vigna unguiculata subsp. unguiculata Subspecies Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23141 Angelica ursina Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4989 Tricholoma orirubens Species Tricholomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19924 Trachycladiella aurea Species Meteoriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14622 Micromonospora lacustris Species Micromonosporaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO21745 Phleum africanum Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22015 Clausena indica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21680 Saussurea triangulata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22395 Ardisia macrocarpa Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11115 Aspilia mossambicensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6318 Caulerpa flexilis Species Caulerpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23101 Ircinia aruensis Species Irciniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22518 Gnetum cleistostachyum Species Gnetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21545 Maytenus guianensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14664 Stevia salicifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3591 Halleria lucida Species Stilbaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22952 Senecio grandiflorus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2248 Aiphanes horrida Species Arecaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22197 Eriogaster lanestris Species Lasiocampidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3549 Euonymus maackii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22717 Pinus thunbergii Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21396 Spongia vermicularis Species Spongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14529 Asterias rubens Species Asteriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23000 Zephyranthes carinata Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2313 Jungia spectabilis 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
NPT15 Cell Line Jurkat Homo sapiens Inhibition = 54.7 % PMID[540392]
NPT40 Individual Protein 72 kDa type IV collagenase Rattus norvegicus IC50 > 100000.0 nM PMID[540393]
NPT568 Individual Protein Matrix metalloproteinase-2 Homo sapiens IC50 = 3580.0 nM PMID[540395]
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens IC50 = 28260.0 nM PMID[540395]
NPT280 Individual Protein Matrix metalloproteinase 9 Homo sapiens IC50 = 610.0 nM PMID[540395]
NPT1089 Individual Protein Matrix metalloproteinase 12 Homo sapiens IC50 = 2750.0 nM PMID[540395]
NPT1090 Individual Protein Matrix metalloproteinase 13 Homo sapiens IC50 = 29030.0 nM PMID[540395]
NPT568 Individual Protein Matrix metalloproteinase-2 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT280 Individual Protein Matrix metalloproteinase 9 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT1089 Individual Protein Matrix metalloproteinase 12 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT1090 Individual Protein Matrix metalloproteinase 13 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT6530 Cell Line MOLM-13 Homo sapiens IC50 = 8400.0 nM PMID[540398]
NPT1649 Cell Line MV4-11 Homo sapiens IC50 > 10000.0 nM PMID[540398]
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 11300.0 nM PMID[540399]
NPT2 Others Unspecified IC50 = 80000.0 nM PMID[540392]
NPT35 Others n.a. LogP = 1.479 n.a. PMID[540392]
NPT2 Others Unspecified Inhibition = 44.3 % PMID[540394]
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens IC50 = 14740.0 nM PMID[540395]
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens Inhibition > 30.0 % PMID[540395]
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens IC50 = 14700.0 nM PMID[540396]
NPT69 Individual Protein Matrix metalloproteinase-1 Homo sapiens Inhibition = 58.6 % PMID[540396]
NPT24396 CELL-LINE MOLM-14 Homo sapiens IC50 > 10000.0 nM PMID[540398]

☑ 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 NPC168799 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 NPC155209
0.9921 High Similarity NPC5419
0.9921 High Similarity NPC61
0.9921 High Similarity NPC25581
0.9921 High Similarity NPC18074
0.9841 High Similarity NPC198388
0.9545 High Similarity NPC288452
0.9545 High Similarity NPC289690
0.9328 High Similarity NPC38473
0.9313 High Similarity NPC106406
0.9254 High Similarity NPC179505
0.9254 High Similarity NPC156709
0.9185 High Similarity NPC477279
0.9124 High Similarity NPC160378
0.9118 High Similarity NPC477278
0.9118 High Similarity NPC477277
0.9111 High Similarity NPC274891
0.9111 High Similarity NPC303683
0.9111 High Similarity NPC26241
0.9111 High Similarity NPC476819
0.9111 High Similarity NPC474875
0.9111 High Similarity NPC476820
0.9111 High Similarity NPC295492
0.9111 High Similarity NPC205751
0.9104 High Similarity NPC67349
0.9104 High Similarity NPC279676
0.9084 High Similarity NPC318799
0.9051 High Similarity NPC277315
0.9051 High Similarity NPC319628
0.9051 High Similarity NPC43158
0.9051 High Similarity NPC220664
0.9051 High Similarity NPC192831
0.9051 High Similarity NPC37331
0.9051 High Similarity NPC472016
0.9051 High Similarity NPC284948
0.9051 High Similarity NPC303090
0.9051 High Similarity NPC258469
0.9048 High Similarity NPC147654
0.9048 High Similarity NPC472271
0.9037 High Similarity NPC152942
0.9037 High Similarity NPC219428
0.9037 High Similarity NPC37250
0.9037 High Similarity NPC302857
0.9037 High Similarity NPC278068
0.9037 High Similarity NPC142703
0.9 High Similarity NPC471076
0.9 High Similarity NPC192568
0.8978 High Similarity NPC35702
0.8978 High Similarity NPC477335
0.8978 High Similarity NPC297517
0.8978 High Similarity NPC471027
0.8978 High Similarity NPC206095
0.8978 High Similarity NPC224389
0.8978 High Similarity NPC13818
0.8968 High Similarity NPC470849
0.8968 High Similarity NPC470848
0.8929 High Similarity NPC299090
0.8929 High Similarity NPC229264
0.8929 High Similarity NPC283081
0.8929 High Similarity NPC221383
0.8929 High Similarity NPC143892
0.8897 High Similarity NPC284409
0.8864 High Similarity NPC329344
0.8864 High Similarity NPC32626
0.8864 High Similarity NPC217052
0.8864 High Similarity NPC237506
0.8837 High Similarity NPC85565
0.8837 High Similarity NPC288945
0.8815 High Similarity NPC70680
0.8815 High Similarity NPC182217
0.8815 High Similarity NPC233350
0.8811 High Similarity NPC300329
0.881 High Similarity NPC263386
0.881 High Similarity NPC141791
0.8806 High Similarity NPC471749
0.8794 High Similarity NPC322660
0.8786 High Similarity NPC53884
0.8786 High Similarity NPC258671
0.8786 High Similarity NPC477333
0.8759 High Similarity NPC283560
0.8759 High Similarity NPC24295
0.875 High Similarity NPC246566
0.875 High Similarity NPC95498
0.8741 High Similarity NPC32197
0.8741 High Similarity NPC221091
0.8741 High Similarity NPC135127
0.8741 High Similarity NPC259576
0.8741 High Similarity NPC68517
0.8732 High Similarity NPC98009
0.873 High Similarity NPC309434
0.8723 High Similarity NPC98356
0.8714 High Similarity NPC304956
0.869 High Similarity NPC44730
0.8667 High Similarity NPC475468
0.8657 High Similarity NPC108553
0.8643 High Similarity NPC285550
0.8633 High Similarity NPC9218
0.8615 High Similarity NPC14141
0.8613 High Similarity NPC90431
0.8611 High Similarity NPC306343
0.8603 High Similarity NPC34293
0.8603 High Similarity NPC248150
0.8603 High Similarity NPC886
0.8603 High Similarity NPC474895
0.8603 High Similarity NPC287597
0.8601 High Similarity NPC472969
0.8593 High Similarity NPC323379
0.8593 High Similarity NPC327204
0.8583 High Similarity NPC63126
0.8583 High Similarity NPC203124
0.8583 High Similarity NPC275519
0.8582 High Similarity NPC285361
0.8582 High Similarity NPC474692
0.8582 High Similarity NPC183824
0.8571 High Similarity NPC281277
0.8571 High Similarity NPC253722
0.8571 High Similarity NPC31751
0.8571 High Similarity NPC110313
0.8571 High Similarity NPC253481
0.8562 High Similarity NPC475216
0.8562 High Similarity NPC475595
0.8562 High Similarity NPC266084
0.8562 High Similarity NPC83663
0.8562 High Similarity NPC475145
0.8562 High Similarity NPC475162
0.8562 High Similarity NPC473544
0.8561 High Similarity NPC322021
0.8561 High Similarity NPC120225
0.8561 High Similarity NPC118584
0.8561 High Similarity NPC213552
0.8552 High Similarity NPC477334
0.8542 High Similarity NPC42464
0.854 High Similarity NPC123988
0.8529 High Similarity NPC19719
0.8529 High Similarity NPC477281
0.8529 High Similarity NPC477280
0.8516 High Similarity NPC70084
0.8514 High Similarity NPC473275
0.8514 High Similarity NPC470896
0.8507 High Similarity NPC64111
0.8507 High Similarity NPC94810
0.8507 High Similarity NPC83062
0.8507 High Similarity NPC241354
0.8507 High Similarity NPC226855
0.8504 High Similarity NPC200988
0.8504 High Similarity NPC145023
0.8504 High Similarity NPC175799
0.8504 High Similarity NPC610
0.8503 High Similarity NPC477299
0.8496 Intermediate Similarity NPC5018
0.8496 Intermediate Similarity NPC151167
0.8496 Intermediate Similarity NPC123722
0.8496 Intermediate Similarity NPC276466
0.8496 Intermediate Similarity NPC123228
0.8493 Intermediate Similarity NPC163883
0.8493 Intermediate Similarity NPC93498
0.8492 Intermediate Similarity NPC233669
0.8489 Intermediate Similarity NPC476383
0.8489 Intermediate Similarity NPC472350
0.8489 Intermediate Similarity NPC64141
0.8489 Intermediate Similarity NPC81515
0.8489 Intermediate Similarity NPC68092
0.8489 Intermediate Similarity NPC197316
0.8489 Intermediate Similarity NPC89105
0.8485 Intermediate Similarity NPC197832
0.8485 Intermediate Similarity NPC280767
0.8485 Intermediate Similarity NPC289459
0.8485 Intermediate Similarity NPC132921
0.8485 Intermediate Similarity NPC67951
0.8473 Intermediate Similarity NPC212541
0.8472 Intermediate Similarity NPC1580
0.8472 Intermediate Similarity NPC43123
0.8467 Intermediate Similarity NPC471110
0.8462 Intermediate Similarity NPC322332
0.8451 Intermediate Similarity NPC50221
0.8451 Intermediate Similarity NPC114242
0.8451 Intermediate Similarity NPC22176
0.8451 Intermediate Similarity NPC190587
0.8451 Intermediate Similarity NPC121573
0.8451 Intermediate Similarity NPC473090
0.8451 Intermediate Similarity NPC470130
0.8451 Intermediate Similarity NPC226738
0.8444 Intermediate Similarity NPC172673
0.8438 Intermediate Similarity NPC86198
0.8435 Intermediate Similarity NPC146277
0.8435 Intermediate Similarity NPC19380
0.8433 Intermediate Similarity NPC217431
0.8433 Intermediate Similarity NPC167463
0.8433 Intermediate Similarity NPC46192
0.8429 Intermediate Similarity NPC475530
0.8429 Intermediate Similarity NPC191280
0.8429 Intermediate Similarity NPC473799
0.8425 Intermediate Similarity NPC243891
0.8425 Intermediate Similarity NPC277394
0.8425 Intermediate Similarity NPC299252
0.8425 Intermediate Similarity NPC61062
0.8421 Intermediate Similarity NPC475695
0.8421 Intermediate Similarity NPC147192
0.8421 Intermediate Similarity NPC90128
0.8421 Intermediate Similarity NPC168653

  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 NPC168799 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
0.9051 High Similarity NPD6190 Approved
0.8489 Intermediate Similarity NPD7266 Discontinued
0.8129 Intermediate Similarity NPD230 Phase 1
0.806 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.8056 Intermediate Similarity NPD8166 Discontinued
0.7987 Intermediate Similarity NPD3455 Phase 2
0.7931 Intermediate Similarity NPD4628 Phase 3
0.7914 Intermediate Similarity NPD6798 Discontinued
0.7908 Intermediate Similarity NPD3882 Suspended
0.7908 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7891 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD9545 Approved
0.7872 Intermediate Similarity NPD6355 Discontinued
0.7857 Intermediate Similarity NPD6233 Phase 2
0.7857 Intermediate Similarity NPD4062 Phase 3
0.7843 Intermediate Similarity NPD3817 Phase 2
0.7742 Intermediate Similarity NPD7075 Discontinued
0.7714 Intermediate Similarity NPD3027 Phase 3
0.7676 Intermediate Similarity NPD4060 Phase 1
0.766 Intermediate Similarity NPD3764 Approved
0.7651 Intermediate Similarity NPD6799 Approved
0.7597 Intermediate Similarity NPD3021 Approved
0.7597 Intermediate Similarity NPD1934 Approved
0.7597 Intermediate Similarity NPD3022 Approved
0.7589 Intermediate Similarity NPD7095 Approved
0.758 Intermediate Similarity NPD6234 Discontinued
0.7571 Intermediate Similarity NPD9494 Approved
0.7562 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD6166 Phase 2
0.7561 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7552 Intermediate Similarity NPD826 Approved
0.7552 Intermediate Similarity NPD825 Approved
0.7548 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7546 Intermediate Similarity NPD6797 Phase 2
0.7546 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7537 Intermediate Similarity NPD5536 Phase 2
0.753 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7251 Discontinued
0.75 Intermediate Similarity NPD4340 Discontinued
0.75 Intermediate Similarity NPD5402 Approved
0.75 Intermediate Similarity NPD5403 Approved
0.7484 Intermediate Similarity NPD6801 Discontinued
0.7464 Intermediate Similarity NPD9269 Phase 2
0.745 Intermediate Similarity NPD4110 Phase 3
0.745 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD2629 Approved
0.7436 Intermediate Similarity NPD2801 Approved
0.7434 Intermediate Similarity NPD1512 Approved
0.7432 Intermediate Similarity NPD4534 Discontinued
0.7431 Intermediate Similarity NPD943 Approved
0.7415 Intermediate Similarity NPD2935 Discontinued
0.7413 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD7685 Pre-registration
0.7391 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD555 Phase 2
0.7372 Intermediate Similarity NPD37 Approved
0.7368 Intermediate Similarity NPD5401 Approved
0.7362 Intermediate Similarity NPD3818 Discontinued
0.7355 Intermediate Similarity NPD6599 Discontinued
0.7349 Intermediate Similarity NPD7808 Phase 3
0.7348 Intermediate Similarity NPD228 Approved
0.7342 Intermediate Similarity NPD4967 Phase 2
0.7342 Intermediate Similarity NPD4965 Approved
0.7342 Intermediate Similarity NPD4966 Approved
0.7338 Intermediate Similarity NPD1653 Approved
0.7338 Intermediate Similarity NPD1608 Approved
0.7317 Intermediate Similarity NPD7054 Approved
0.7315 Intermediate Similarity NPD5958 Discontinued
0.731 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD1613 Approved
0.7308 Intermediate Similarity NPD6385 Approved
0.7308 Intermediate Similarity NPD6386 Approved
0.7303 Intermediate Similarity NPD1511 Approved
0.7273 Intermediate Similarity NPD7472 Approved
0.7273 Intermediate Similarity NPD7074 Phase 3
0.7267 Intermediate Similarity NPD8127 Discontinued
0.7256 Intermediate Similarity NPD7228 Approved
0.7255 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD3146 Approved
0.7254 Intermediate Similarity NPD257 Approved
0.7254 Intermediate Similarity NPD258 Approved
0.7244 Intermediate Similarity NPD4380 Phase 2
0.7241 Intermediate Similarity NPD259 Phase 1
0.7241 Intermediate Similarity NPD6663 Approved
0.7226 Intermediate Similarity NPD1894 Discontinued
0.7222 Intermediate Similarity NPD6232 Discontinued
0.7215 Intermediate Similarity NPD1465 Phase 2
0.7212 Intermediate Similarity NPD5844 Phase 1
0.7203 Intermediate Similarity NPD5736 Approved
0.7197 Intermediate Similarity NPD2067 Discontinued
0.7193 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD2438 Suspended
0.7181 Intermediate Similarity NPD9570 Approved
0.7176 Intermediate Similarity NPD1358 Approved
0.7176 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD9268 Approved
0.7171 Intermediate Similarity NPD3887 Approved
0.7171 Intermediate Similarity NPD2354 Approved
0.716 Intermediate Similarity NPD7199 Phase 2
0.7153 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1535 Discovery
0.7143 Intermediate Similarity NPD447 Suspended
0.7133 Intermediate Similarity NPD5763 Approved
0.7133 Intermediate Similarity NPD5762 Approved
0.7132 Intermediate Similarity NPD4198 Discontinued
0.7122 Intermediate Similarity NPD17 Approved
0.7114 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD1283 Approved
0.7111 Intermediate Similarity NPD5283 Phase 1
0.7107 Intermediate Similarity NPD7819 Suspended
0.7105 Intermediate Similarity NPD3750 Approved
0.7092 Intermediate Similarity NPD1481 Phase 2
0.7091 Intermediate Similarity NPD7473 Discontinued
0.7086 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7038 Approved
0.7083 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD9569 Approved
0.7083 Intermediate Similarity NPD7039 Approved
0.7081 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD9493 Approved
0.7071 Intermediate Similarity NPD3847 Discontinued
0.7067 Intermediate Similarity NPD1551 Phase 2
0.7063 Intermediate Similarity NPD2797 Approved
0.7037 Intermediate Similarity NPD919 Approved
0.7034 Intermediate Similarity NPD6832 Phase 2
0.7032 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD3536 Discontinued
0.702 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1510 Phase 2
0.7 Intermediate Similarity NPD1778 Approved
0.7 Intermediate Similarity NPD2799 Discontinued
0.7 Intermediate Similarity NPD7033 Discontinued
0.6993 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6987 Remote Similarity NPD5049 Phase 3
0.6987 Remote Similarity NPD6273 Approved
0.6985 Remote Similarity NPD1241 Discontinued
0.6984 Remote Similarity NPD2934 Approved
0.6984 Remote Similarity NPD2933 Approved
0.6982 Remote Similarity NPD6559 Discontinued
0.6981 Remote Similarity NPD7411 Suspended
0.698 Remote Similarity NPD6653 Approved
0.6977 Remote Similarity NPD8150 Discontinued
0.6974 Remote Similarity NPD1549 Phase 2
0.697 Remote Similarity NPD3134 Approved
0.6968 Remote Similarity NPD4357 Discontinued
0.6959 Remote Similarity NPD2979 Phase 3
0.6959 Remote Similarity NPD1558 Phase 1
0.6959 Remote Similarity NPD1240 Approved
0.6959 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6954 Remote Similarity NPD5405 Approved
0.6954 Remote Similarity NPD5408 Approved
0.6954 Remote Similarity NPD5404 Approved
0.6954 Remote Similarity NPD5406 Approved
0.6953 Remote Similarity NPD9495 Approved
0.695 Remote Similarity NPD3496 Discontinued
0.6946 Remote Similarity NPD3751 Discontinued
0.6944 Remote Similarity NPD1203 Approved
0.6939 Remote Similarity NPD3268 Approved
0.6929 Remote Similarity NPD5585 Approved
0.6929 Remote Similarity NPD2859 Approved
0.6929 Remote Similarity NPD2860 Approved
0.6923 Remote Similarity NPD2983 Phase 2
0.6923 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2982 Phase 2
0.6918 Remote Similarity NPD4972 Discontinued
0.6914 Remote Similarity NPD7768 Phase 2
0.6914 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6913 Remote Similarity NPD274 Approved
0.6913 Remote Similarity NPD275 Approved
0.6913 Remote Similarity NPD1933 Approved
0.6908 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6908 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6908 Remote Similarity NPD2353 Approved
0.6908 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6901 Remote Similarity NPD1281 Approved
0.6901 Remote Similarity NPD422 Phase 1
0.6901 Remote Similarity NPD3705 Approved
0.6899 Remote Similarity NPD3020 Approved
0.6899 Remote Similarity NPD3686 Approved
0.6899 Remote Similarity NPD3687 Approved
0.6897 Remote Similarity NPD5647 Approved
0.6894 Remote Similarity NPD8455 Phase 2
0.6883 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6879 Remote Similarity NPD3019 Approved
0.6879 Remote Similarity NPD4626 Approved
0.6879 Remote Similarity NPD2932 Approved
0.6875 Remote Similarity NPD3225 Approved
0.6871 Remote Similarity NPD9536 Phase 1
0.6871 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6871 Remote Similarity NPD9537 Phase 1
0.6867 Remote Similarity NPD1607 Approved
0.6867 Remote Similarity NPD5242 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