Structure

Physi-Chem Properties

Molecular Weight:  222.2
Volume:  262.957
LogP:  5.781
LogD:  4.037
LogS:  -3.975
# Rotatable Bonds:  4
TPSA:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  1

MedChem Properties

QED Drug-Likeness Score:  0.706
Synthetic Accessibility Score:  3.673
Fsp3:  0.733
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.421
MDCK Permeability:  1.694038655841723e-05
Pgp-inhibitor:  0.928
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.949
30% Bioavailability (F30%):  0.453

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.191
Plasma Protein Binding (PPB):  92.68789672851562%
Volume Distribution (VD):  3.059
Pgp-substrate:  5.986415386199951%

ADMET: Metabolism

CYP1A2-inhibitor:  0.586
CYP1A2-substrate:  0.144
CYP2C19-inhibitor:  0.264
CYP2C19-substrate:  0.827
CYP2C9-inhibitor:  0.15
CYP2C9-substrate:  0.413
CYP2D6-inhibitor:  0.041
CYP2D6-substrate:  0.101
CYP3A4-inhibitor:  0.191
CYP3A4-substrate:  0.217

ADMET: Excretion

Clearance (CL):  17.483
Half-life (T1/2):  0.168

ADMET: Toxicity

hERG Blockers:  0.039
Human Hepatotoxicity (H-HT):  0.863
Drug-inuced Liver Injury (DILI):  0.03
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.015
Maximum Recommended Daily Dose:  0.118
Skin Sensitization:  0.945
Carcinogencity:  0.833
Eye Corrosion:  0.574
Eye Irritation:  0.962
Respiratory Toxicity:  0.083

Download Data

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

  Natural Product: NPC157781

Natural Product ID:  NPC157781
Common Name*:   Alpha-Bisabolol
IUPAC Name:   (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Synonyms:   Alpha-Bisabolol
Standard InCHIKey:  RGZSQWQPBWRIAQ-CABCVRRESA-N
Standard InCHI:  InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
SMILES:  CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1096927
PubChem CID:   442343
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001550] Sesquiterpenoids

*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
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1002/elan.200403102]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. whole plant n.a. DOI[10.1007/BF02329610]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. stem n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. leaf n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. flower n.a. DOI[10.1007/s11418-006-0112-9]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. DOI[10.1016/0045-6535(91)90110-Y]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.foodchem.2009.03.042]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.foodchem.2012.02.124]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jep.2005.01.054]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. fruit n.a. DOI[10.1016/S0040-4039(01)00209-X]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. rhizome n.a. DOI[10.1021/np100392m]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. DOI[10.1078/0176-1617-00195]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.3136/fstr.15.499]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/AJB10.140]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/AJB2010.000-3252]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/JMPR.9000078]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. PMID[10575373]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[10606602]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[10757735]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[11077184]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. flower n.a. PMID[12130858]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[12350137]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota rhizome n.a. n.a. PMID[12617587]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[14735439]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. PMID[15270561]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. leaf n.a. PMID[15467205]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. callus n.a. PMID[15715262]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15877880]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. PMID[16562834]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. whole plant n.a. PMID[16808005]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. leaf n.a. PMID[17125224]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[17238120]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[17328234]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[17996677]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[18177011]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[18220354]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[18321056]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18405608]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. Northeastern Regional Plant Introduction Station at Geneva 1966, 1967, and 1968 crop seasons PMID[18460139]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18661821]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. rhizome n.a. PMID[18787781]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[19271742]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[20590154]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[20879743]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. root n.a. PMID[2092947]
NPO29141 Panax ginseng Species Araliaceae Eukaryota berry n.a. n.a. PMID[21216145]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[21302967]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21417376]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. rhizome n.a. PMID[21563811]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21627108]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. root n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. exocarp n.a. PMID[21800857]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower n.a. PMID[21804227]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[21807513]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. bark n.a. PMID[21875098]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota flower buds Henan province, China 2005-MAY PMID[21942812]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower bud n.a. PMID[21942812]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[22281186]
NPO32613 carthamus glaucus Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22309250]
NPO25682 Acorus calamus Species Acoraceae Eukaryota rhizomes n.a. n.a. PMID[22671987]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. PMID[23102654]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[23153397]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. leaf n.a. PMID[23265495]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[23373216]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. root n.a. PMID[23738470]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[23738470]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[23755850]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. leaf n.a. PMID[23901173]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. fruit n.a. PMID[24155209]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[24279769]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. twig n.a. PMID[24354205]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. twig n.a. PMID[24354205]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. leaf n.a. PMID[24354205]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. leaf n.a. PMID[24354205]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers Tongxiang, China n.a. PMID[24621197]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[24868863]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. PMID[24959987]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[25089845]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[25275213]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. PMID[25302569]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[26099993]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota roots n.a. n.a. PMID[26259802]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27228227]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota leaves n.a. n.a. PMID[27400231]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[27588326]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[28068085]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. PMID[28156114]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. PMID[28248102]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[2831703]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[28445039]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota Twigs n.a. n.a. PMID[28682072]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[29303577]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[29400471]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota Twigs n.a. n.a. PMID[29883114]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota Roots n.a. n.a. PMID[30024167]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Aerial Parts n.a. n.a. PMID[30726671]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. PMID[31103896]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31181920]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31418264]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota Aerial Parts n.a. n.a. PMID[32991171]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. PMID[6387056]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[6821187]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[7700984]
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]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[9544564]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9584408]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome Essent. Oil n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO28928 Piper nigrum Species Piperaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Resin, Exudate, Sap n.a. n.a. Database[FooDB]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6401 Ligularia stenocephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6401 Ligularia stenocephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6622 Artemisia klotzchiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24124 Curcuma longa Species Zingiberaceae 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]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9546 Cinamomum cassia n.a. n.a. n.a. n.a. n.a. n.a. Database[TM-MC]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3127 Aralia continentalis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26589 Artemisia annua L. Strain Asteraceae 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]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10044 Bombina maxima Species Bombinatoridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9321 Lophozia attenuata Species Scapaniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11197 Coelogyne corymbosa Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10629 Diospyros iturensis Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4391 Hypericum perforatum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11565 Lobelia salicifolia Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21072 Rhododendron dauricum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11268 Pteris dispar Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10781 Erythrina bidwillii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6401 Ligularia stenocephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12537 Plantago psyllium Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28928 Piper nigrum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6571 Ageratina viscosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9236 Helminthosporium velutinum Species Massarinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6622 Artemisia klotzchiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1214 Litsea aurata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9526 Gaillardia amblyodon Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3127 Aralia continentalis Species Araliaceae 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
NPT886 Cell Line NIH3T3 Mus musculus GI50 = 84.0 ug.mL-1 PMID[448817]
NPT737 Cell Line HUVEC Homo sapiens Activity = 65.0 % PMID[448818]
NPT737 Cell Line HUVEC Homo sapiens Activity > 60.0 % PMID[448818]
NPT737 Cell Line HUVEC Homo sapiens Activity = 78.0 % PMID[448818]
NPT737 Cell Line HUVEC Homo sapiens Activity = 82.0 % PMID[448818]
NPT737 Cell Line HUVEC Homo sapiens Activity = 90.0 % PMID[448818]
NPT398 Cell Line UACC-62 Homo sapiens GI50 > 100000.0 nM PMID[448819]
NPT83 Cell Line MCF7 Homo sapiens GI50 > 100000.0 nM PMID[448819]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 > 100000.0 nM PMID[448819]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 > 100000.0 nM PMID[448819]
NPT139 Cell Line HT-29 Homo sapiens GI50 > 100000.0 nM PMID[448819]
NPT111 Cell Line K562 Homo sapiens GI50 = 6370.0 nM PMID[448819]
NPT398 Cell Line UACC-62 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT83 Cell Line MCF7 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT397 Cell Line NCI-H460 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT377 Cell Line OVCAR-3 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT139 Cell Line HT-29 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT111 Cell Line K562 Homo sapiens TGI > 100000.0 nM PMID[448819]
NPT398 Cell Line UACC-62 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT83 Cell Line MCF7 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT397 Cell Line NCI-H460 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT377 Cell Line OVCAR-3 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT139 Cell Line HT-29 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT111 Cell Line K562 Homo sapiens LC50 > 100000.0 nM PMID[448819]
NPT38 Individual Protein Signal transducer and activator of transcription 3 Homo sapiens IC50 = 73000.0 nM PMID[448820]
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens IC50 = 3100.0 nM PMID[448825]
NPT4720 Cell Line Leukemia cells Homo sapiens IC50 = 14000.0 nM PMID[448825]
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus ED50 = 228.0 mg.kg-1 PMID[448817]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI50 > 100000.0 nM PMID[448819]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. TGI > 100000.0 nM PMID[448819]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. LC50 > 100000.0 nM PMID[448819]
NPT2 Others Unspecified IC50 > 220000.0 nM PMID[448820]
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana GI = 47.3 % PMID[448821]
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana GI = 46.5 % PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 11.5 mm PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 9.0 mm PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 8.0 mm PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 7.5 mm PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 5.0 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 11.5 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 9.5 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 8.0 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 7.0 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 5.0 mm PMID[448821]
NPT2241 Organism Glomerella acutata Glomerella acutata Activity = 11.0 mm PMID[448821]
NPT2241 Organism Glomerella acutata Glomerella acutata Activity = 9.5 mm PMID[448821]
NPT2241 Organism Glomerella acutata Glomerella acutata Activity = 7.5 mm PMID[448821]
NPT2241 Organism Glomerella acutata Glomerella acutata Activity = 5.5 mm PMID[448821]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides Activity = 5.5 mm PMID[448821]
NPT851 Organism Colletotrichum fragariae Colletotrichum fragariae Activity = 6.5 mm PMID[448821]
NPT2241 Organism Glomerella acutata Glomerella acutata Activity = 8.0 mm PMID[448821]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 83.39 % PMID[448822]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 97.78 % PMID[448822]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 82.2 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 77.9 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 83.4 U/L PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 82.0 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 83.0 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 56.0 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 74.0 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 55.2 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 56.4 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 49.0 % PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 62.5 % PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 87.0 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 73.0 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 79.6 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 82.5 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 82.6 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 81.6 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 81.9 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 81.3 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 81.8 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 78.8 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 0.19 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 0.2 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 0.22 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 0.21 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 0.18 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 14.1 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 14.7 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 12.9 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 13.0 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 13.3 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 13.7 U/L PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 33.9 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 33.7 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 34.4 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 33.6 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 34.2 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 34.6 mg/dl PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 180.2 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 181.2 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 177.3 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 175.3 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 178.4 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 193.1 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 192.2 mg PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 3.4 g PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 3.5 g PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 3.0 g PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 3.2 g PMID[448823]
NPT2632 Organism Syrian golden hamster Mesocricetus auratus Activity = 3.3 g PMID[448823]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. LOAEL = 2.0 ml/kg PMID[448823]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -3.95 % PMID[448824]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 11.47 % PMID[448826]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.08 % PMID[448827]
NPT2 Others Unspecified Potency n.a. 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 27535.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48557.7 nM PubChem BioAssay data set

☑ 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 NPC157781 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 NPC181255
1.0 High Similarity NPC35519
1.0 High Similarity NPC306195
1.0 High Similarity NPC179169
0.9792 High Similarity NPC26906
0.9792 High Similarity NPC214584
0.92 High Similarity NPC71506
0.92 High Similarity NPC177112
0.88 High Similarity NPC329773
0.8421 Intermediate Similarity NPC79576
0.8421 Intermediate Similarity NPC194208
0.8421 Intermediate Similarity NPC282694
0.84 Intermediate Similarity NPC100445
0.8276 Intermediate Similarity NPC174956
0.8246 Intermediate Similarity NPC135648
0.8246 Intermediate Similarity NPC66020
0.8182 Intermediate Similarity NPC179024
0.8113 Intermediate Similarity NPC294358
0.8113 Intermediate Similarity NPC40417
0.8103 Intermediate Similarity NPC207007
0.8103 Intermediate Similarity NPC321867
0.8103 Intermediate Similarity NPC68679
0.8036 Intermediate Similarity NPC278550
0.8 Intermediate Similarity NPC471200
0.7931 Intermediate Similarity NPC240506
0.7917 Intermediate Similarity NPC188596
0.7869 Intermediate Similarity NPC279434
0.7857 Intermediate Similarity NPC39068
0.7857 Intermediate Similarity NPC274396
0.7857 Intermediate Similarity NPC141699
0.7778 Intermediate Similarity NPC68014
0.7759 Intermediate Similarity NPC5698
0.7759 Intermediate Similarity NPC469321
0.7719 Intermediate Similarity NPC165808
0.7679 Intermediate Similarity NPC130209
0.7679 Intermediate Similarity NPC218525
0.7679 Intermediate Similarity NPC148216
0.7679 Intermediate Similarity NPC232247
0.7679 Intermediate Similarity NPC148163
0.7679 Intermediate Similarity NPC251666
0.7667 Intermediate Similarity NPC81615
0.7647 Intermediate Similarity NPC210560
0.7647 Intermediate Similarity NPC165651
0.7647 Intermediate Similarity NPC24824
0.7636 Intermediate Similarity NPC192962
0.7627 Intermediate Similarity NPC252809
0.7627 Intermediate Similarity NPC323153
0.76 Intermediate Similarity NPC15162
0.7593 Intermediate Similarity NPC244038
0.7581 Intermediate Similarity NPC267027
0.7581 Intermediate Similarity NPC202017
0.7581 Intermediate Similarity NPC326310
0.7544 Intermediate Similarity NPC264779
0.7541 Intermediate Similarity NPC290367
0.75 Intermediate Similarity NPC475251
0.75 Intermediate Similarity NPC63111
0.75 Intermediate Similarity NPC210346
0.746 Intermediate Similarity NPC114651
0.7458 Intermediate Similarity NPC475931
0.7385 Intermediate Similarity NPC475728
0.7377 Intermediate Similarity NPC474480
0.7344 Intermediate Similarity NPC208999
0.7344 Intermediate Similarity NPC96484
0.7344 Intermediate Similarity NPC94192
0.7308 Intermediate Similarity NPC87439
0.7302 Intermediate Similarity NPC222366
0.7302 Intermediate Similarity NPC286669
0.7302 Intermediate Similarity NPC476039
0.7292 Intermediate Similarity NPC297643
0.7292 Intermediate Similarity NPC229262
0.7292 Intermediate Similarity NPC139717
0.7288 Intermediate Similarity NPC189290
0.7288 Intermediate Similarity NPC474769
0.7288 Intermediate Similarity NPC155025
0.7273 Intermediate Similarity NPC23954
0.7273 Intermediate Similarity NPC164022
0.7273 Intermediate Similarity NPC242992
0.7258 Intermediate Similarity NPC107540
0.7258 Intermediate Similarity NPC300593
0.7258 Intermediate Similarity NPC225415
0.7258 Intermediate Similarity NPC96793
0.7258 Intermediate Similarity NPC323424
0.7241 Intermediate Similarity NPC48891
0.7231 Intermediate Similarity NPC471560
0.7231 Intermediate Similarity NPC473893
0.7231 Intermediate Similarity NPC474248
0.7231 Intermediate Similarity NPC476431
0.7213 Intermediate Similarity NPC225342
0.7213 Intermediate Similarity NPC469728
0.7213 Intermediate Similarity NPC274704
0.7188 Intermediate Similarity NPC82337
0.7188 Intermediate Similarity NPC171225
0.7188 Intermediate Similarity NPC197805
0.7167 Intermediate Similarity NPC122239
0.7164 Intermediate Similarity NPC265485
0.7164 Intermediate Similarity NPC220939
0.7143 Intermediate Similarity NPC163678
0.7143 Intermediate Similarity NPC205618
0.7143 Intermediate Similarity NPC469326
0.7143 Intermediate Similarity NPC261782
0.7121 Intermediate Similarity NPC92801
0.7121 Intermediate Similarity NPC34834
0.7115 Intermediate Similarity NPC202189
0.7115 Intermediate Similarity NPC248411
0.7097 Intermediate Similarity NPC279200
0.7097 Intermediate Similarity NPC474155
0.7097 Intermediate Similarity NPC473759
0.7097 Intermediate Similarity NPC473508
0.7091 Intermediate Similarity NPC131623
0.7083 Intermediate Similarity NPC76145
0.7083 Intermediate Similarity NPC34764
0.7083 Intermediate Similarity NPC190810
0.7077 Intermediate Similarity NPC216460
0.7069 Intermediate Similarity NPC223604
0.7069 Intermediate Similarity NPC67508
0.7069 Intermediate Similarity NPC84824
0.7069 Intermediate Similarity NPC281590
0.7069 Intermediate Similarity NPC227135
0.7059 Intermediate Similarity NPC209279
0.7059 Intermediate Similarity NPC194586
0.7059 Intermediate Similarity NPC68889
0.7059 Intermediate Similarity NPC180871
0.7059 Intermediate Similarity NPC177470
0.7059 Intermediate Similarity NPC108494
0.7059 Intermediate Similarity NPC88079
0.7059 Intermediate Similarity NPC67761
0.7059 Intermediate Similarity NPC51758
0.7049 Intermediate Similarity NPC99487
0.7049 Intermediate Similarity NPC176621
0.7031 Intermediate Similarity NPC250977
0.7031 Intermediate Similarity NPC197089
0.7018 Intermediate Similarity NPC268564
0.7015 Intermediate Similarity NPC167706
0.7 Intermediate Similarity NPC475830
0.7 Intermediate Similarity NPC10017
0.7 Intermediate Similarity NPC181872
0.6984 Remote Similarity NPC234767
0.6984 Remote Similarity NPC309300
0.6981 Remote Similarity NPC296337
0.697 Remote Similarity NPC469914
0.6935 Remote Similarity NPC41160
0.6923 Remote Similarity NPC472255
0.6923 Remote Similarity NPC136813
0.6923 Remote Similarity NPC269862
0.6923 Remote Similarity NPC472253
0.6912 Remote Similarity NPC130665
0.6912 Remote Similarity NPC474140
0.6912 Remote Similarity NPC471799
0.6912 Remote Similarity NPC182717
0.6909 Remote Similarity NPC62755
0.6897 Remote Similarity NPC168518
0.6897 Remote Similarity NPC105780
0.6875 Remote Similarity NPC64123
0.6875 Remote Similarity NPC238352
0.6875 Remote Similarity NPC477009
0.6875 Remote Similarity NPC19569
0.6875 Remote Similarity NPC308844
0.6875 Remote Similarity NPC61503
0.6866 Remote Similarity NPC145498
0.6863 Remote Similarity NPC144023
0.6857 Remote Similarity NPC151622
0.6857 Remote Similarity NPC186554
0.6857 Remote Similarity NPC76966
0.6857 Remote Similarity NPC472305
0.6857 Remote Similarity NPC265588
0.6857 Remote Similarity NPC7629
0.6833 Remote Similarity NPC52012
0.6825 Remote Similarity NPC211291
0.6825 Remote Similarity NPC133368
0.6818 Remote Similarity NPC224532
0.6818 Remote Similarity NPC160209
0.6818 Remote Similarity NPC32055
0.6812 Remote Similarity NPC201048
0.6812 Remote Similarity NPC471797
0.6812 Remote Similarity NPC476366
0.6812 Remote Similarity NPC100334
0.6786 Remote Similarity NPC182102
0.6786 Remote Similarity NPC26960
0.678 Remote Similarity NPC298299
0.6769 Remote Similarity NPC272125
0.6769 Remote Similarity NPC311736
0.6769 Remote Similarity NPC149680
0.6765 Remote Similarity NPC242001
0.6765 Remote Similarity NPC110799
0.6765 Remote Similarity NPC160817
0.6761 Remote Similarity NPC318495
0.6761 Remote Similarity NPC477426
0.6761 Remote Similarity NPC325946
0.6761 Remote Similarity NPC40049
0.6761 Remote Similarity NPC474826
0.6761 Remote Similarity NPC257666
0.6761 Remote Similarity NPC477425
0.6761 Remote Similarity NPC198968
0.6761 Remote Similarity NPC155986
0.6761 Remote Similarity NPC266193
0.6761 Remote Similarity NPC34110
0.6761 Remote Similarity NPC477427
0.6727 Remote Similarity NPC91962
0.6724 Remote Similarity NPC165755
0.6721 Remote Similarity NPC226848

  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 NPC157781 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
0.8103 Intermediate Similarity NPD368 Approved
0.7679 Intermediate Similarity NPD342 Phase 1
0.7273 Intermediate Similarity NPD4243 Approved
0.7083 Intermediate Similarity NPD319 Phase 1
0.7059 Intermediate Similarity NPD4784 Approved
0.7059 Intermediate Similarity NPD4785 Approved
0.7031 Intermediate Similarity NPD7331 Phase 2
0.6957 Remote Similarity NPD5275 Approved
0.6957 Remote Similarity NPD4190 Phase 3
0.6716 Remote Similarity NPD6923 Approved
0.6716 Remote Similarity NPD6922 Approved
0.6714 Remote Similarity NPD7339 Approved
0.6714 Remote Similarity NPD6942 Approved
0.662 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6618 Remote Similarity NPD7143 Approved
0.6618 Remote Similarity NPD7144 Approved
0.6615 Remote Similarity NPD7341 Phase 2
0.6575 Remote Similarity NPD4195 Approved
0.6571 Remote Similarity NPD6924 Approved
0.6571 Remote Similarity NPD6926 Approved
0.6522 Remote Similarity NPD7152 Approved
0.6522 Remote Similarity NPD7150 Approved
0.6522 Remote Similarity NPD7151 Approved
0.6479 Remote Similarity NPD8264 Approved
0.6393 Remote Similarity NPD4219 Approved
0.6389 Remote Similarity NPD6933 Approved
0.6364 Remote Similarity NPD388 Approved
0.6364 Remote Similarity NPD386 Approved
0.6351 Remote Similarity NPD7645 Phase 2
0.6316 Remote Similarity NPD4223 Phase 3
0.6316 Remote Similarity NPD4221 Approved
0.6301 Remote Similarity NPD6932 Approved
0.6267 Remote Similarity NPD7525 Registered
0.6232 Remote Similarity NPD791 Approved
0.6232 Remote Similarity NPD15 Approved
0.6216 Remote Similarity NPD7322 Clinical (unspecified phase)
0.619 Remote Similarity NPD287 Approved
0.6154 Remote Similarity NPD4197 Approved
0.6133 Remote Similarity NPD6683 Phase 2
0.6111 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6104 Remote Similarity NPD3667 Approved
0.6081 Remote Similarity NPD6925 Approved
0.6081 Remote Similarity NPD5776 Phase 2
0.6076 Remote Similarity NPD5329 Approved
0.6053 Remote Similarity NPD6931 Approved
0.6053 Remote Similarity NPD6930 Phase 2
0.6053 Remote Similarity NPD7509 Discontinued
0.6053 Remote Similarity NPD7514 Phase 3
0.6053 Remote Similarity NPD7332 Phase 2
0.6053 Remote Similarity NPD4695 Discontinued
0.6 Remote Similarity NPD7145 Approved
0.6 Remote Similarity NPD1082 Approved
0.6 Remote Similarity NPD4519 Discontinued
0.6 Remote Similarity NPD4138 Approved
0.6 Remote Similarity NPD1145 Discontinued
0.6 Remote Similarity NPD4694 Approved
0.6 Remote Similarity NPD5205 Approved
0.6 Remote Similarity NPD4688 Approved
0.6 Remote Similarity NPD5280 Approved
0.6 Remote Similarity NPD4693 Phase 3
0.6 Remote Similarity NPD4690 Approved
0.6 Remote Similarity NPD4623 Approved
0.6 Remote Similarity NPD4689 Approved
0.6 Remote Similarity NPD5690 Phase 2
0.5974 Remote Similarity NPD6898 Phase 1
0.5965 Remote Similarity NPD384 Approved
0.5965 Remote Similarity NPD385 Approved
0.5949 Remote Similarity NPD3133 Approved
0.5949 Remote Similarity NPD4786 Approved
0.5949 Remote Similarity NPD3666 Approved
0.5949 Remote Similarity NPD3665 Phase 1
0.5946 Remote Similarity NPD1346 Approved
0.5926 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5921 Remote Similarity NPD6929 Approved
0.5909 Remote Similarity NPD4194 Approved
0.5909 Remote Similarity NPD4191 Approved
0.5909 Remote Similarity NPD4193 Approved
0.5909 Remote Similarity NPD4192 Approved
0.5882 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5857 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5854 Remote Similarity NPD4722 Approved
0.5854 Remote Similarity NPD4723 Approved
0.5844 Remote Similarity NPD4748 Discontinued
0.5823 Remote Similarity NPD6695 Phase 3
0.5821 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5802 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5802 Remote Similarity NPD3618 Phase 1
0.5789 Remote Similarity NPD4265 Approved
0.5789 Remote Similarity NPD3617 Approved
0.5783 Remote Similarity NPD4753 Phase 2
0.5775 Remote Similarity NPD4137 Phase 3
0.5769 Remote Similarity NPD6902 Approved
0.5769 Remote Similarity NPD4139 Approved
0.5769 Remote Similarity NPD4692 Approved
0.5763 Remote Similarity NPD8262 Approved
0.5753 Remote Similarity NPD4732 Discontinued
0.575 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5714 Remote Similarity NPD367 Approved
0.5694 Remote Similarity NPD4691 Approved
0.5694 Remote Similarity NPD4747 Approved
0.5679 Remote Similarity NPD1696 Phase 3
0.5679 Remote Similarity NPD6893 Approved
0.5672 Remote Similarity NPD834 Approved
0.5672 Remote Similarity NPD835 Approved
0.5663 Remote Similarity NPD4518 Approved
0.5647 Remote Similarity NPD5281 Approved
0.5647 Remote Similarity NPD5284 Approved
0.5645 Remote Similarity NPD3172 Approved
0.5641 Remote Similarity NPD4822 Approved
0.5641 Remote Similarity NPD4820 Approved
0.5641 Remote Similarity NPD4821 Approved
0.5641 Remote Similarity NPD4819 Approved
0.561 Remote Similarity NPD5279 Phase 3

  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