Structure

Physi-Chem Properties

Molecular Weight:  180.08
Volume:  188.785
LogP:  1.248
LogD:  1.364
LogS:  -1.146
# Rotatable Bonds:  3
TPSA:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.739
Synthetic Accessibility Score:  2.093
Fsp3:  0.2
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  1
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.457
MDCK Permeability:  1.8047074263449758e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.321
Human Intestinal Absorption (HIA):  0.01
20% Bioavailability (F20%):  0.005
30% Bioavailability (F30%):  0.742

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.295
Plasma Protein Binding (PPB):  80.73987579345703%
Volume Distribution (VD):  1.059
Pgp-substrate:  16.956754684448242%

ADMET: Metabolism

CYP1A2-inhibitor:  0.709
CYP1A2-substrate:  0.867
CYP2C19-inhibitor:  0.042
CYP2C19-substrate:  0.422
CYP2C9-inhibitor:  0.032
CYP2C9-substrate:  0.836
CYP2D6-inhibitor:  0.019
CYP2D6-substrate:  0.893
CYP3A4-inhibitor:  0.087
CYP3A4-substrate:  0.241

ADMET: Excretion

Clearance (CL):  12.341
Half-life (T1/2):  0.92

ADMET: Toxicity

hERG Blockers:  0.035
Human Hepatotoxicity (H-HT):  0.17
Drug-inuced Liver Injury (DILI):  0.045
AMES Toxicity:  0.141
Rat Oral Acute Toxicity:  0.386
Maximum Recommended Daily Dose:  0.09
Skin Sensitization:  0.949
Carcinogencity:  0.662
Eye Corrosion:  0.493
Eye Irritation:  0.987
Respiratory Toxicity:  0.502

Download Data

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

  Natural Product: NPC139617

Natural Product ID:  NPC139617
Common Name*:   Coniferyl Alcohol
IUPAC Name:   4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol
Synonyms:   Trans-Coniferyl Alcohol
Standard InCHIKey:  JMFRWRFFLBVWSI-NSCUHMNNSA-N
Standard InCHI:  InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
SMILES:  OC/C=C/c1ccc(c(c1)OC)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL501870
PubChem CID:   1549095
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000134] Phenols
        • [CHEMONTID:0000190] Methoxyphenols

*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
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. DOI[10.3923/pjbs.2013.1138.1144]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO5212 Ascophyllum nodosum Species Fucaceae Eukaryota n.a. n.a. n.a. PMID[11121113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. PMID[14987058]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. stem n.a. PMID[16651764]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[17262437]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. root n.a. PMID[17396934]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[18177011]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18326559]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[19271742]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[20476749]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[20590154]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. PMID[20815207]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. bark n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[21319773]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota n.a. rhizome n.a. PMID[21936523]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota Rhizomes n.a. n.a. PMID[21936523]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[22207282]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota rhizomes n.a. n.a. PMID[22951040]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Essential oil n.a. n.a. PMID[23163425]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. rhizome n.a. PMID[23713285]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[23806866]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[23865201]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. bulb n.a. PMID[24508058]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO28265 Morus alba Species Moraceae Eukaryota root bark University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic 2011-APR PMID[24901948]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. Konya, Turkey 2007-APR PMID[24901948]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[25650289]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota garlic skin n.a. n.a. PMID[25726329]
NPO28265 Morus alba Species Moraceae Eukaryota leaves Chungbuk, Korea n.a. PMID[25935644]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[25981820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota rhizomes n.a. n.a. PMID[26296476]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[26305406]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. bark n.a. PMID[26767291]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. PMID[26767291]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. n.a. n.a. PMID[26988298]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. latex n.a. PMID[27294120]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota Rhizomes n.a. n.a. PMID[29116780]
NPO28265 Morus alba Species Moraceae Eukaryota Root barks n.a. n.a. PMID[3097265]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[8064299]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[8064299]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[8350088]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. PMID[9544568]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Bulb n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Resin, Exudate, Sap n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23017 Urtica dioica Species Urticaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12126 Coix lacryma-jobi Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12126 Coix lacryma-jobi Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23017 Urtica dioica Species Urticaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12126 Coix lacryma-jobi Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23017 Urtica dioica Species Urticaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9432 Galium fagetorum Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12515 Xeromphis nilotica n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO7816 Cystoseira adriatica Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5212 Ascophyllum nodosum Species Fucaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23835 Swertia angustifolia Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5042 Salpichroa diffusa Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16194 Morus bombycis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12126 Coix lacryma-jobi Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17434 Sambucus williamsii Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 > 20.0 ug.mL-1 PMID[448623]
NPT1851 Cell Line Col2 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[448623]
NPT858 Cell Line LNCaP Homo sapiens IC50 > 20.0 ug.mL-1 PMID[448623]
NPT1034 Cell Line Lu1 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[448623]
NPT737 Cell Line HUVEC Homo sapiens IC50 > 20.0 ug.mL-1 PMID[448623]
NPT81 Cell Line A549 Homo sapiens IC50 = 85000.0 nM PMID[448624]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 84000.0 nM PMID[448624]
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 > 100000.0 nM PMID[448624]
NPT114 Cell Line LoVo Homo sapiens IC50 = 64000.0 nM PMID[448624]
NPT113 Cell Line RAW264.7 Mus musculus Inhibition < 50.0 % PMID[448629]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 97000.0 nM PMID[448624]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 60000.0 nM PMID[448624]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 80.0 % PMID[448624]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 26.0 % PMID[448624]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 49.7 % PMID[448625]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 66.12 % PMID[448625]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 35.9 % PMID[448627]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 44.5 % PMID[448627]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 16100.0 nM PMID[448627]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 64.2 % PMID[448627]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = -3.0 % PMID[448627]
NPT32 Organism Mus musculus Mus musculus Activity = 98.9 % PMID[448627]
NPT32 Organism Mus musculus Mus musculus Activity = 98.2 % PMID[448627]
NPT32 Organism Mus musculus Mus musculus Activity = 88.0 % PMID[448627]
NPT32 Organism Mus musculus Mus musculus Activity = 33.1 % PMID[448627]
NPT2 Others Unspecified Inhibition = -0.3 % PMID[448627]
NPT2 Others Unspecified Inhibition = 2.4 % PMID[448627]
NPT2 Others Unspecified Inhibition = -6.1 % PMID[448627]
NPT2 Others Unspecified Inhibition = 0.5 % PMID[448627]

☑ 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 NPC139617 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 NPC78918
0.9806 High Similarity NPC246358
0.9806 High Similarity NPC36108
0.9806 High Similarity NPC233731
0.9806 High Similarity NPC7097
0.9619 High Similarity NPC257124
0.9619 High Similarity NPC8547
0.9619 High Similarity NPC173746
0.9619 High Similarity NPC156840
0.9612 High Similarity NPC227894
0.9537 High Similarity NPC221049
0.945 High Similarity NPC164386
0.9364 High Similarity NPC255675
0.934 High Similarity NPC137685
0.9279 High Similarity NPC24474
0.9279 High Similarity NPC320987
0.9279 High Similarity NPC311595
0.9279 High Similarity NPC181969
0.9273 High Similarity NPC39793
0.9252 High Similarity NPC195873
0.9252 High Similarity NPC55300
0.9196 High Similarity NPC229401
0.9196 High Similarity NPC177475
0.9196 High Similarity NPC35071
0.9196 High Similarity NPC148615
0.9167 High Similarity NPC165646
0.9126 High Similarity NPC310905
0.9126 High Similarity NPC12714
0.9115 High Similarity NPC207613
0.9099 High Similarity NPC259638
0.9099 High Similarity NPC293619
0.9035 High Similarity NPC54872
0.9035 High Similarity NPC324571
0.9035 High Similarity NPC473853
0.9035 High Similarity NPC262156
0.9035 High Similarity NPC470212
0.9035 High Similarity NPC476343
0.9035 High Similarity NPC343720
0.9035 High Similarity NPC113865
0.9035 High Similarity NPC312675
0.9035 High Similarity NPC184651
0.9035 High Similarity NPC470804
0.9027 High Similarity NPC202474
0.9018 High Similarity NPC272471
0.9018 High Similarity NPC137537
0.9018 High Similarity NPC70744
0.9018 High Similarity NPC164706
0.9018 High Similarity NPC107588
0.9018 High Similarity NPC470626
0.9009 High Similarity NPC193067
0.8957 High Similarity NPC209567
0.8957 High Similarity NPC85488
0.8952 High Similarity NPC292792
0.8947 High Similarity NPC204466
0.8938 High Similarity NPC135961
0.8938 High Similarity NPC310338
0.8938 High Similarity NPC281298
0.8938 High Similarity NPC299406
0.8938 High Similarity NPC20674
0.8932 High Similarity NPC131587
0.8879 High Similarity NPC280704
0.8879 High Similarity NPC471693
0.8879 High Similarity NPC258171
0.887 High Similarity NPC70752
0.887 High Similarity NPC49341
0.887 High Similarity NPC290451
0.887 High Similarity NPC127389
0.886 High Similarity NPC232084
0.886 High Similarity NPC232316
0.886 High Similarity NPC227217
0.886 High Similarity NPC56214
0.886 High Similarity NPC165133
0.886 High Similarity NPC95614
0.886 High Similarity NPC10932
0.886 High Similarity NPC247364
0.886 High Similarity NPC2058
0.886 High Similarity NPC117780
0.886 High Similarity NPC61516
0.886 High Similarity NPC242885
0.885 High Similarity NPC212743
0.8783 High Similarity NPC224814
0.8783 High Similarity NPC189844
0.8783 High Similarity NPC269843
0.8783 High Similarity NPC14007
0.8783 High Similarity NPC109083
0.8783 High Similarity NPC60962
0.8783 High Similarity NPC158949
0.8774 High Similarity NPC12987
0.8774 High Similarity NPC474603
0.8762 High Similarity NPC110764
0.8761 High Similarity NPC86947
0.8729 High Similarity NPC148627
0.8729 High Similarity NPC194519
0.8718 High Similarity NPC165375
0.8718 High Similarity NPC220598
0.8718 High Similarity NPC317769
0.8718 High Similarity NPC31344
0.8707 High Similarity NPC194416
0.8707 High Similarity NPC201777
0.8707 High Similarity NPC38996
0.8707 High Similarity NPC177291
0.8707 High Similarity NPC160380
0.8684 High Similarity NPC474214
0.8684 High Similarity NPC474040
0.8661 High Similarity NPC294941
0.8655 High Similarity NPC191037
0.8655 High Similarity NPC178284
0.8655 High Similarity NPC58607
0.8644 High Similarity NPC48990
0.8644 High Similarity NPC114901
0.8644 High Similarity NPC20443
0.8644 High Similarity NPC293701
0.8644 High Similarity NPC74478
0.8644 High Similarity NPC146886
0.8644 High Similarity NPC60517
0.8644 High Similarity NPC246704
0.8641 High Similarity NPC107522
0.8636 High Similarity NPC179309
0.8632 High Similarity NPC41562
0.8632 High Similarity NPC286573
0.8632 High Similarity NPC114298
0.8632 High Similarity NPC262253
0.8632 High Similarity NPC473411
0.8632 High Similarity NPC71579
0.8609 High Similarity NPC474320
0.8609 High Similarity NPC226629
0.8598 High Similarity NPC12278
0.8583 High Similarity NPC5428
0.8583 High Similarity NPC165045
0.8583 High Similarity NPC183181
0.8583 High Similarity NPC319625
0.8583 High Similarity NPC20404
0.8583 High Similarity NPC118533
0.8583 High Similarity NPC118787
0.8583 High Similarity NPC41706
0.8583 High Similarity NPC293641
0.8583 High Similarity NPC20287
0.8583 High Similarity NPC111247
0.8583 High Similarity NPC292056
0.8583 High Similarity NPC163332
0.8583 High Similarity NPC12022
0.8583 High Similarity NPC147821
0.8571 High Similarity NPC289459
0.8571 High Similarity NPC100870
0.8571 High Similarity NPC271985
0.8571 High Similarity NPC280767
0.8559 High Similarity NPC197757
0.8559 High Similarity NPC164778
0.8559 High Similarity NPC242372
0.8559 High Similarity NPC13020
0.8559 High Similarity NPC257976
0.8559 High Similarity NPC228922
0.8559 High Similarity NPC160900
0.8559 High Similarity NPC140359
0.8559 High Similarity NPC18984
0.8559 High Similarity NPC229084
0.8559 High Similarity NPC163083
0.8559 High Similarity NPC238810
0.8559 High Similarity NPC106659
0.8559 High Similarity NPC4181
0.8545 High Similarity NPC127326
0.8544 High Similarity NPC114325
0.8534 High Similarity NPC474565
0.8532 High Similarity NPC251306
0.8522 High Similarity NPC63083
0.8512 High Similarity NPC470213
0.8512 High Similarity NPC278308
0.8512 High Similarity NPC252307
0.8512 High Similarity NPC307050
0.8512 High Similarity NPC277458
0.8512 High Similarity NPC98631
0.8512 High Similarity NPC245826
0.8512 High Similarity NPC186843
0.8512 High Similarity NPC474178
0.8512 High Similarity NPC206615
0.8505 High Similarity NPC305205
0.85 High Similarity NPC213552
0.85 High Similarity NPC120225
0.8496 Intermediate Similarity NPC217472
0.8487 Intermediate Similarity NPC5796
0.8487 Intermediate Similarity NPC109822
0.8487 Intermediate Similarity NPC273686
0.8487 Intermediate Similarity NPC94276
0.8487 Intermediate Similarity NPC206487
0.8487 Intermediate Similarity NPC183446
0.8487 Intermediate Similarity NPC312404
0.8476 Intermediate Similarity NPC109955
0.8475 Intermediate Similarity NPC71090
0.8468 Intermediate Similarity NPC46844
0.8462 Intermediate Similarity NPC199023
0.8462 Intermediate Similarity NPC166759
0.8455 Intermediate Similarity NPC75440
0.8448 Intermediate Similarity NPC37858
0.8443 Intermediate Similarity NPC170844
0.8443 Intermediate Similarity NPC48315
0.8443 Intermediate Similarity NPC476968
0.8443 Intermediate Similarity NPC212015
0.8443 Intermediate Similarity NPC475875
0.8443 Intermediate Similarity NPC307110
0.8443 Intermediate Similarity NPC5851

  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 NPC139617 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
0.9619 High Similarity NPD228 Approved
0.8772 High Similarity NPD1357 Approved
0.8559 High Similarity NPD4379 Clinical (unspecified phase)
0.8544 High Similarity NPD9296 Approved
0.8443 Intermediate Similarity NPD3027 Phase 3
0.843 Intermediate Similarity NPD9494 Approved
0.8288 Intermediate Similarity NPD2684 Approved
0.8246 Intermediate Similarity NPD5283 Phase 1
0.8198 Intermediate Similarity NPD290 Approved
0.8095 Intermediate Similarity NPD3620 Phase 2
0.8095 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.808 Intermediate Similarity NPD3145 Approved
0.808 Intermediate Similarity NPD3144 Approved
0.8073 Intermediate Similarity NPD291 Approved
0.8016 Intermediate Similarity NPD2674 Phase 3
0.8 Intermediate Similarity NPD7843 Approved
0.7966 Intermediate Similarity NPD5536 Phase 2
0.7953 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7953 Intermediate Similarity NPD1613 Approved
0.7949 Intermediate Similarity NPD7157 Approved
0.7895 Intermediate Similarity NPD3021 Approved
0.7895 Intermediate Similarity NPD3022 Approved
0.7812 Intermediate Similarity NPD1558 Phase 1
0.7788 Intermediate Similarity NPD968 Approved
0.7778 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD9365 Approved
0.7719 Intermediate Similarity NPD1358 Approved
0.7698 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD111 Approved
0.7661 Intermediate Similarity NPD2983 Phase 2
0.7661 Intermediate Similarity NPD2982 Phase 2
0.7642 Intermediate Similarity NPD3705 Approved
0.7581 Intermediate Similarity NPD2981 Phase 2
0.7547 Intermediate Similarity NPD9295 Approved
0.7542 Intermediate Similarity NPD9377 Approved
0.7542 Intermediate Similarity NPD9379 Approved
0.7542 Intermediate Similarity NPD821 Approved
0.75 Intermediate Similarity NPD6671 Approved
0.7481 Intermediate Similarity NPD3060 Approved
0.748 Intermediate Similarity NPD9381 Approved
0.748 Intermediate Similarity NPD9384 Approved
0.7478 Intermediate Similarity NPD3134 Approved
0.7462 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD556 Approved
0.7422 Intermediate Similarity NPD3018 Phase 2
0.7405 Intermediate Similarity NPD4060 Phase 1
0.7381 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD9622 Approved
0.7373 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD2934 Approved
0.7364 Intermediate Similarity NPD2933 Approved
0.7345 Intermediate Similarity NPD1242 Phase 1
0.7344 Intermediate Similarity NPD6584 Phase 3
0.7339 Intermediate Similarity NPD6516 Phase 2
0.7339 Intermediate Similarity NPD4626 Approved
0.7339 Intermediate Similarity NPD5846 Approved
0.7317 Intermediate Similarity NPD1548 Phase 1
0.7297 Intermediate Similarity NPD2859 Approved
0.7297 Intermediate Similarity NPD844 Approved
0.7297 Intermediate Similarity NPD2860 Approved
0.7273 Intermediate Similarity NPD9299 Approved
0.7259 Intermediate Similarity NPD2161 Phase 2
0.7257 Intermediate Similarity NPD3020 Approved
0.7246 Intermediate Similarity NPD5241 Discontinued
0.7232 Intermediate Similarity NPD288 Approved
0.7226 Intermediate Similarity NPD4236 Phase 3
0.7226 Intermediate Similarity NPD4237 Approved
0.7226 Intermediate Similarity NPD4162 Approved
0.7222 Intermediate Similarity NPD1091 Approved
0.7222 Intermediate Similarity NPD1610 Phase 2
0.7209 Intermediate Similarity NPD9620 Approved
0.7209 Intermediate Similarity NPD9621 Approved
0.7209 Intermediate Similarity NPD9619 Approved
0.72 Intermediate Similarity NPD1778 Approved
0.7193 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD2922 Phase 1
0.7183 Intermediate Similarity NPD1653 Approved
0.7177 Intermediate Similarity NPD1182 Approved
0.7165 Intermediate Similarity NPD2231 Phase 2
0.7165 Intermediate Similarity NPD2235 Phase 2
0.7154 Intermediate Similarity NPD2861 Phase 2
0.7153 Intermediate Similarity NPD7153 Discontinued
0.7143 Intermediate Similarity NPD3496 Discontinued
0.7143 Intermediate Similarity NPD5451 Approved
0.7132 Intermediate Similarity NPD1817 Approved
0.7132 Intermediate Similarity NPD1818 Approved
0.7132 Intermediate Similarity NPD1820 Approved
0.7132 Intermediate Similarity NPD1819 Approved
0.7121 Intermediate Similarity NPD5109 Approved
0.7121 Intermediate Similarity NPD5110 Phase 2
0.7121 Intermediate Similarity NPD5111 Phase 2
0.7121 Intermediate Similarity NPD5718 Phase 2
0.712 Intermediate Similarity NPD5691 Approved
0.7109 Intermediate Similarity NPD6582 Phase 2
0.7109 Intermediate Similarity NPD6583 Phase 3
0.7101 Intermediate Similarity NPD5177 Phase 3
0.7092 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD5735 Approved
0.709 Intermediate Similarity NPD447 Suspended
0.709 Intermediate Similarity NPD230 Phase 1
0.7087 Intermediate Similarity NPD776 Approved
0.708 Intermediate Similarity NPD1375 Discontinued
0.708 Intermediate Similarity NPD7266 Discontinued
0.7073 Intermediate Similarity NPD709 Approved
0.7068 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2667 Approved
0.7063 Intermediate Similarity NPD2668 Approved
0.7055 Intermediate Similarity NPD2977 Approved
0.7055 Intermediate Similarity NPD2978 Approved
0.7054 Intermediate Similarity NPD8651 Approved
0.7054 Intermediate Similarity NPD1283 Approved
0.705 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD6331 Phase 2
0.705 Intermediate Similarity NPD4110 Phase 3
0.7049 Intermediate Similarity NPD1241 Discontinued
0.7045 Intermediate Similarity NPD7095 Approved
0.7045 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD6653 Approved
0.7031 Intermediate Similarity NPD2230 Approved
0.7031 Intermediate Similarity NPD2232 Approved
0.7031 Intermediate Similarity NPD2233 Approved
0.7014 Intermediate Similarity NPD824 Approved
0.7009 Intermediate Similarity NPD9501 Approved
0.7 Intermediate Similarity NPD987 Approved
0.6992 Remote Similarity NPD601 Approved
0.6992 Remote Similarity NPD598 Approved
0.6992 Remote Similarity NPD597 Approved
0.6986 Remote Similarity NPD1934 Approved
0.6984 Remote Similarity NPD1651 Approved
0.6983 Remote Similarity NPD846 Approved
0.6983 Remote Similarity NPD940 Approved
0.6977 Remote Similarity NPD3685 Discontinued
0.6977 Remote Similarity NPD1669 Approved
0.6975 Remote Similarity NPD9552 Approved
0.6972 Remote Similarity NPD4123 Phase 3
0.697 Remote Similarity NPD600 Approved
0.697 Remote Similarity NPD596 Approved
0.697 Remote Similarity NPD4908 Phase 1
0.6963 Remote Similarity NPD3657 Discovery
0.6953 Remote Similarity NPD422 Phase 1
0.6953 Remote Similarity NPD3092 Approved
0.6947 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6947 Remote Similarity NPD3690 Phase 2
0.6947 Remote Similarity NPD4624 Approved
0.6947 Remote Similarity NPD3691 Phase 2
0.6944 Remote Similarity NPD3687 Approved
0.6944 Remote Similarity NPD3686 Approved
0.694 Remote Similarity NPD1136 Approved
0.694 Remote Similarity NPD1423 Approved
0.694 Remote Similarity NPD1132 Approved
0.694 Remote Similarity NPD1130 Approved
0.6934 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6934 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6923 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6923 Remote Similarity NPD52 Approved
0.6923 Remote Similarity NPD7526 Approved
0.6923 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6917 Remote Similarity NPD3179 Approved
0.6917 Remote Similarity NPD3166 Approved
0.6917 Remote Similarity NPD3164 Approved
0.6917 Remote Similarity NPD3165 Approved
0.6917 Remote Similarity NPD3180 Approved
0.6917 Remote Similarity NPD3167 Approved
0.6905 Remote Similarity NPD9545 Approved
0.6905 Remote Similarity NPD3091 Approved
0.6905 Remote Similarity NPD1894 Discontinued
0.6901 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6901 Remote Similarity NPD4357 Discontinued
0.6899 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6899 Remote Similarity NPD1840 Phase 2
0.6897 Remote Similarity NPD3111 Phase 1
0.6889 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6889 Remote Similarity NPD825 Approved
0.6889 Remote Similarity NPD2238 Phase 2
0.6889 Remote Similarity NPD826 Approved
0.6889 Remote Similarity NPD4140 Approved
0.6879 Remote Similarity NPD2219 Phase 1
0.6875 Remote Similarity NPD3847 Discontinued
0.687 Remote Similarity NPD3055 Approved
0.687 Remote Similarity NPD3053 Approved
0.687 Remote Similarity NPD1794 Approved
0.6866 Remote Similarity NPD6798 Discontinued
0.6866 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6866 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6861 Remote Similarity NPD6895 Approved
0.6861 Remote Similarity NPD4538 Approved
0.6861 Remote Similarity NPD6896 Approved
0.6861 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6861 Remote Similarity NPD4536 Approved
0.686 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6857 Remote Similarity NPD6674 Discontinued
0.6855 Remote Similarity NPD9618 Approved
0.6855 Remote Similarity NPD9614 Approved
0.6853 Remote Similarity NPD4739 Approved
0.685 Remote Similarity NPD1798 Approved
0.685 Remote Similarity NPD1797 Approved
0.685 Remote Similarity NPD5585 Approved
0.6846 Remote Similarity NPD4749 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