Structure

Physi-Chem Properties

Molecular Weight:  352.15
Volume:  363.931
LogP:  3.785
LogD:  3.562
LogS:  -5.366
# Rotatable Bonds:  4
TPSA:  40.8
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.675
Synthetic Accessibility Score:  2.62
Fsp3:  0.286
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.132
MDCK Permeability:  3.6821224057348445e-05
Pgp-inhibitor:  0.051
Pgp-substrate:  1.0
Human Intestinal Absorption (HIA):  0.01
20% Bioavailability (F20%):  0.299
30% Bioavailability (F30%):  0.813

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.923
Plasma Protein Binding (PPB):  74.56986236572266%
Volume Distribution (VD):  1.199
Pgp-substrate:  7.242462635040283%

ADMET: Metabolism

CYP1A2-inhibitor:  0.177
CYP1A2-substrate:  0.967
CYP2C19-inhibitor:  0.026
CYP2C19-substrate:  0.92
CYP2C9-inhibitor:  0.006
CYP2C9-substrate:  0.826
CYP2D6-inhibitor:  0.241
CYP2D6-substrate:  0.936
CYP3A4-inhibitor:  0.036
CYP3A4-substrate:  0.723

ADMET: Excretion

Clearance (CL):  9.265
Half-life (T1/2):  0.373

ADMET: Toxicity

hERG Blockers:  0.304
Human Hepatotoxicity (H-HT):  0.094
Drug-inuced Liver Injury (DILI):  0.809
AMES Toxicity:  0.234
Rat Oral Acute Toxicity:  0.166
Maximum Recommended Daily Dose:  0.617
Skin Sensitization:  0.882
Carcinogencity:  0.074
Eye Corrosion:  0.003
Eye Irritation:  0.02
Respiratory Toxicity:  0.503

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

  Natural Product: NPC16452

Natural Product ID:  NPC16452
Common Name*:   Palmitine
IUPAC Name:   2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Synonyms:  
Standard InCHIKey:  QUCQEUCGKKTEBI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
SMILES:  COc1ccc2cc3-c4cc(c(cc4CC[n+]3cc2c1OC)OC)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL206106
PubChem CID:   19009
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000279] Alkaloids and derivatives
      • [CHEMONTID:0001909] Protoberberine alkaloids and derivatives

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. stem wood n.a. DOI[10.1021/np100247r]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10395501]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10425140]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota rhizomes n.a. n.a. PMID[11000020]
NPO29471 Achyrocline satureioides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11858757]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. PMID[12081149]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[12088436]
NPO21709 Pinus ponderosa Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[12371811]
NPO14431 Dunaliella salina Species Dunaliellaceae Eukaryota n.a. n.a. n.a. PMID[14664856]
NPO10618 Acnistus arborescens Species Solanaceae Eukaryota leaves n.a. n.a. PMID[15104512]
NPO6333 Annona glabra Species Annonaceae Eukaryota Fruits n.a. n.a. PMID[15568797]
NPO22979 Hildegardia barteri Species Malvaceae Eukaryota n.a. n.a. n.a. PMID[16378378]
NPO10008 Tinospora capillipes Species Menispermaceae Eukaryota n.a. root n.a. PMID[17340259]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. flower bud n.a. PMID[17628872]
NPO21435 Thalictrum faberi Species Ranunculaceae Eukaryota Roots n.a. n.a. PMID[19299148]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[19370929]
NPO25510 Plectranthus ernstii Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[19445517]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. root n.a. PMID[20030508]
NPO10618 Acnistus arborescens Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[20590148]
NPO25345 Corydalis ternata Species Papaveraceae Eukaryota tubers n.a. n.a. PMID[20594848]
NPO15264 Garcinia paucinervis Species Clusiaceae Eukaryota n.a. n.a. n.a. PMID[20594858]
NPO10548 Stephania viridiflavens Species Menispermaceae Eukaryota n.a. root n.a. PMID[20645211]
NPO6333 Annona glabra Species Annonaceae Eukaryota stem Taipei Botanical Garden, Taipei, Taiwan, China 2006-MAR PMID[20828184]
NPO18288 Macaranga bicolor Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[21275386]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota n.a. rhizome n.a. PMID[21401114]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. rhizome n.a. PMID[21563811]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[21953622]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. root n.a. PMID[22051934]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22472691]
NPO25682 Acorus calamus Species Acoraceae Eukaryota rhizomes n.a. n.a. PMID[22671987]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[22737858]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[23194502]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[23373216]
NPO15942 Isodon wikstroemioides Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[24697496]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota aerial parts herbal garden of Chungbuk National University, Cheongju, Korea 2012-Oct PMID[24963714]
NPO13962 Corydalis turtschaninovii Species Papaveraceae Eukaryota n.a. rhizome n.a. PMID[25277281]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota leaves and stems n.a. n.a. PMID[25442304]
NPO6333 Annona glabra Species Annonaceae Eukaryota fruits n.a. n.a. PMID[25499882]
NPO29471 Achyrocline satureioides Species Asteraceae Eukaryota aerial parts Alpa Corral, Cordoba, Argentina 2008-Aug PMID[25517209]
NPO13962 Corydalis turtschaninovii Species Papaveraceae Eukaryota n.a. tuber n.a. PMID[25670016]
NPO25734 Tinospora sagittata Species Menispermaceae Eukaryota n.a. n.a. n.a. PMID[28836430]
NPO17909 Berberis vulgaris Species Berberidaceae Eukaryota n.a. n.a. n.a. PMID[30701972]
NPO14045 Corydalis decumbens Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[31599578]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[32058719]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota Twigs n.a. n.a. PMID[32520551]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. PMID[3728032]
NPO21435 Thalictrum faberi Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[7528786]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. flower bud n.a. PMID[7779269]
NPO10662 Scrippsiella trochoidea Species Peridiniaceae Eukaryota n.a. n.a. n.a. PMID[8021655]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[9584397]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[9599260]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. aerial part n.a. Database[Article]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO28026 Grifola frondosa Species Schizophyllaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12903 Coptis gulinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25761 Thalictrum microgynum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7164 Calystegia hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22622 Coptis deltoidea Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22242.1 Phellodendron chinense var. glabriusculum Varieties Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6027.1 Corydalis ambigua var. amurensis Varieties Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28088 Mahonia shenii n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO504 Gaultheria yunnanensis Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5649 Coptis chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10548 Stephania viridiflavens Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8915 Mahonia veitchiorum n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23519 Coptis teetoides Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17382 Berberis diaphana Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2341 Fibraurea recisa Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28638 Corydalis longicalcarata Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24050 Stephania glabra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17909 Berberis vulgaris Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18295 Berberis amurensis Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28894 Folium pini n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO15847 Thalictrum glandulosissimum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14045 Corydalis decumbens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18021 Mahonia bodinieri n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO4715 Coptis linearisepala Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13297 Thalictrum atriplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25362 Berberis potaninii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15929 Corydalis ledebouriana Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16640 Thalictrum petaloideum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21451 Thalictrum simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10008 Tinospora capillipes Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17578 Berberis dubia Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8735 Berberis poiretii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21435 Thalictrum faberi Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18832 Berberis thunbergii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6637 Corydalis repens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27112 Mahonia confusa n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO2114.1 Thalictrum minus var. hypoleucum Varieties Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22043 Hylomecon japonica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5649.1 Coptis chinensis var. brevisepala Varieties Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22532 Coptis omeiensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28698 Corydalis remota Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10461 Corydalis adunca Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13637 Thalictrum foliolosum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11281 Euphorbia fortissima Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6295 Astragalus trojanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24487 Mahonia spp. Species n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO2787 Cussonia racemosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6027.1 Corydalis ambigua var. amurensis Varieties Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15847 Thalictrum glandulosissimum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17578 Berberis dubia Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18021 Mahonia bodinieri n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO6637 Corydalis repens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16580 Berberis bealei Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14045 Corydalis decumbens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13297 Thalictrum atriplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15256 Berberidaceae spp. Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22043 Hylomecon japonica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25734 Tinospora sagittata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17909 Berberis vulgaris Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5649 Coptis chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8077 Artocarpus incisa Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7164 Calystegia hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14380 Cortex berberidis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO2341 Fibraurea recisa Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10618 Acnistus arborescens Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25761 Thalictrum microgynum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11640 Berberis fortunei Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8915 Mahonia veitchiorum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28698 Corydalis remota Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4814 Berberis spp. Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8735 Berberis poiretii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5499 Berberis eurybracteata Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24050 Stephania glabra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22242.1 Phellodendron chinense var. glabriusculum Varieties Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10008 Tinospora capillipes Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4715 Coptis linearisepala Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18832 Berberis thunbergii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27231 Herba selaginellae doederleinii n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO26472 Berberis gracilipes Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25362 Berberis potaninii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28088 Mahonia shenii n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO21451 Thalictrum simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16640 Thalictrum petaloideum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22622 Coptis deltoidea Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23519 Coptis teetoides Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28894 Folium pini n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO10548 Stephania viridiflavens Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28638 Corydalis longicalcarata Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5649.1 Coptis chinensis var. brevisepala Varieties Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12903 Coptis gulinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17382 Berberis diaphana Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO504 Gaultheria yunnanensis Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21435 Thalictrum faberi Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18295 Berberis amurensis Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2114.1 Thalictrum minus var. hypoleucum Varieties Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13637 Thalictrum foliolosum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19361 Herba meconpsis integrifoliae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO22532 Coptis omeiensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5144 Berberis japonica Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15929 Corydalis ledebouriana Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1734 Tinospora craveniana Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27112 Mahonia confusa n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10461 Corydalis adunca Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5649 Coptis chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10548 Stephania viridiflavens Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13637 Thalictrum foliolosum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24050 Stephania glabra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14045 Corydalis decumbens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17909 Berberis vulgaris Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15929 Corydalis ledebouriana Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18832 Berberis thunbergii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28698 Corydalis remota Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22043 Hylomecon japonica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18295 Berberis amurensis Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10008 Tinospora capillipes Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25734 Tinospora sagittata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8735 Berberis poiretii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22622 Coptis deltoidea Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26538 Phellodendron chinese Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11640 Berberis fortunei Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29008 Coptis teeta Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2341 Fibraurea recisa Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16580 Berberis bealei Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25345 Corydalis ternata Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13962 Corydalis turtschaninovii Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14045 Corydalis decumbens Species Papaveraceae 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]
NPO5649 Coptis chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6295 Astragalus trojanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18832 Berberis thunbergii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7164 Calystegia hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21821 Aeschynomene indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12244 Lymnaea stagnalis Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8077 Artocarpus incisa Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22738 Horsfieldia iryaghedhi Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13942 Cryptantha leiocarpa Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2114.1 Thalictrum minus var. hypoleucum Varieties Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24050 Stephania glabra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28698 Corydalis remota Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22043 Hylomecon japonica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1114 Cetraria australiensis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23519 Coptis teetoides Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15942 Isodon wikstroemioides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11281 Euphorbia fortissima Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5649 Coptis chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11640 Berberis fortunei Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24183 Brickellia dentata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25510 Plectranthus ernstii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22532 Coptis omeiensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23461 Medicago hispida Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO504 Gaultheria yunnanensis Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16401 Zataria bracteata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19929 Jateorhiza palmata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15264 Garcinia paucinervis Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10662 Scrippsiella trochoidea Species Peridiniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5683 Lymantria xylina Species Lymantriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16970 Nectandra saligna Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13554 Chrysactinia mexicana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18288 Macaranga bicolor Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10906 Pinus koraiensis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22979 Hildegardia barteri Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21496 Pilosocereus chrysacanthus Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19027 Passiflora coccinea Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23414 Karwinskia subcordata Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24365 Hymenoxys ivesiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1327 Heliothis maritima Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17909 Berberis vulgaris Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23550 Maytenus octogona Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13637 Thalictrum foliolosum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12130 Frullania dilatata Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8448 Trifolium stellatum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1219 Theobroma speciosum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3994 Haplophyllum latifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13962 Corydalis turtschaninovii Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23885 Agathosma bisulca Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6643 Haplopappus integerrimus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2787 Cussonia racemosa Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1012 Hymenocallis occidentalis Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16490 Trifolium dubium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25345 Corydalis ternata Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10618 Acnistus arborescens Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22598 Galium lovcense Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12773 Stephania tetrandra Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22767 Phomopsis cassiae Species Valsaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18295 Berberis amurensis Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10548 Stephania viridiflavens Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25761 Thalictrum microgynum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1942 Piper philippinum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5144 Berberis japonica Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10008 Tinospora capillipes Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14345 Androsace septentrionalis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14045 Corydalis decumbens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8212 Ligularia nelumbifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO742 Aloe saponaria Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8735 Berberis poiretii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO435 Bohadschia marmorata Species Holothuriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2875 Nicotiana paniculata Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21709 Pinus ponderosa Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22622 Coptis deltoidea Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20153 Quercus pontica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10518 Chrysanthemum myconis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3831 Enantia pilosa Species Pieridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4741 Streptomyces bingchenggensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO16092 Calocephalus knappii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO859 Berberis oblonga Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO827 Corydalis yanhusuo Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14431 Dunaliella salina Species Dunaliellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6333 Annona glabra Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14056 Microstrobos niphophilus Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6637 Corydalis repens Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23282 Russula paludosa Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25682 Acorus calamus Species Acoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29471 Achyrocline satureioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15929 Corydalis ledebouriana Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28026 Grifola frondosa Species Schizophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29008 Coptis teeta Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25734 Tinospora sagittata Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13528 Funneliformis mosseae Species Glomeraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO595 Tephrosia falciformis Species Geometridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13757 Coptis japonica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21451 Thalictrum simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22184 Pseudocyphellaria amphisticta Species Lobariaceae 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
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 501.2 nM PMID[532247]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 12589.3 nM PMID[532247]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 12559.4 nM PMID[532247]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 12589.3 nM PMID[532247]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens AC50 = 12589.25 nM PMID[532247]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 39810.7 nM PMID[532247]
NPT1032 Individual Protein Neuraminidase Influenza A virus (strain A/USSR/90/1977 H1N1) IC50 = 33100.0 nM PMID[532249]
NPT1032 Individual Protein Neuraminidase Influenza A virus (strain A/USSR/90/1977 H1N1) IC50 = 29800.0 nM PMID[532249]
NPT1360 Individual Protein Genome polyprotein West Nile virus IC50 = 96000.0 nM PMID[532250]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 234000.0 nM PMID[532252]
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens IC50 > 100000.0 nM PMID[532253]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 1700.0 nM PMID[532253]
NPT1591 Individual Protein Prolyl endopeptidase Homo sapiens IC50 > 200000.0 nM PMID[532253]
NPT1079 Individual Protein Histone acetyltransferase p300 Homo sapiens IC50 = 1050.0 nM PMID[532256]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 78.6 % PMID[532248]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 102.59 % PMID[532248]
NPT2 Others Unspecified Potency n.a. 3981.1 nM PMID[532247]
NPT2 Others Unspecified IC50 = 12800.0 nM PMID[532249]
NPT2 Others Unspecified Ki = 16900.0 nM PMID[532249]
NPT1359 Organism Clostridium perfringens Clostridium perfringens MIC = 44700.0 nM PMID[532249]
NPT2 Others Unspecified Ratio IC50 = 86.0 n.a. PMID[532253]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[532255]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[532255]

☑ 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 NPC16452 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 NPC476581
1.0 High Similarity NPC36229
0.9834 High Similarity NPC31930
0.9724 High Similarity NPC476578
0.9724 High Similarity NPC4071
0.9724 High Similarity NPC476582
0.9628 High Similarity NPC112206
0.9628 High Similarity NPC296482
0.9628 High Similarity NPC202768
0.9628 High Similarity NPC202605
0.9628 High Similarity NPC53069
0.9421 High Similarity NPC96405
0.9421 High Similarity NPC171409
0.9392 High Similarity NPC195268
0.9392 High Similarity NPC133140
0.9362 High Similarity NPC313189
0.9158 High Similarity NPC135549
0.9115 High Similarity NPC290689
0.9043 High Similarity NPC477019
0.8889 High Similarity NPC23614
0.8889 High Similarity NPC100079
0.8842 High Similarity NPC234197
0.875 High Similarity NPC46451
0.8737 High Similarity NPC235076
0.8731 High Similarity NPC251160
0.8687 High Similarity NPC149471
0.8687 High Similarity NPC271215
0.8607 High Similarity NPC473822
0.8599 High Similarity NPC201508
0.8535 High Similarity NPC188420
0.8522 High Similarity NPC174049
0.85 High Similarity NPC236668
0.8458 Intermediate Similarity NPC146976
0.8439 Intermediate Similarity NPC122463
0.8439 Intermediate Similarity NPC118121
0.8429 Intermediate Similarity NPC96584
0.8429 Intermediate Similarity NPC255800
0.8415 Intermediate Similarity NPC312872
0.8402 Intermediate Similarity NPC287437
0.8284 Intermediate Similarity NPC473513
0.8261 Intermediate Similarity NPC210434
0.8244 Intermediate Similarity NPC204446
0.8241 Intermediate Similarity NPC470164
0.8241 Intermediate Similarity NPC323345
0.8227 Intermediate Similarity NPC162530
0.8211 Intermediate Similarity NPC204385
0.8199 Intermediate Similarity NPC24019
0.8178 Intermediate Similarity NPC295228
0.8155 Intermediate Similarity NPC173080
0.8137 Intermediate Similarity NPC266931
0.8112 Intermediate Similarity NPC224928
0.81 Intermediate Similarity NPC285558
0.8079 Intermediate Similarity NPC470020
0.8057 Intermediate Similarity NPC214980
0.8 Intermediate Similarity NPC22481
0.8 Intermediate Similarity NPC114335
0.8 Intermediate Similarity NPC280272
0.8 Intermediate Similarity NPC206201
0.8 Intermediate Similarity NPC141915
0.8 Intermediate Similarity NPC280964
0.799 Intermediate Similarity NPC167860
0.799 Intermediate Similarity NPC123976
0.7981 Intermediate Similarity NPC476997
0.7973 Intermediate Similarity NPC270515
0.7963 Intermediate Similarity NPC90875
0.7962 Intermediate Similarity NPC322482
0.7953 Intermediate Similarity NPC233334
0.7944 Intermediate Similarity NPC278525
0.7944 Intermediate Similarity NPC476998
0.7944 Intermediate Similarity NPC469792
0.7944 Intermediate Similarity NPC476996
0.7926 Intermediate Similarity NPC108342
0.7921 Intermediate Similarity NPC264166
0.7921 Intermediate Similarity NPC274291
0.7921 Intermediate Similarity NPC47059
0.7921 Intermediate Similarity NPC165349
0.7921 Intermediate Similarity NPC118832
0.7921 Intermediate Similarity NPC329708
0.7913 Intermediate Similarity NPC316981
0.7907 Intermediate Similarity NPC476999
0.7897 Intermediate Similarity NPC476994
0.789 Intermediate Similarity NPC189903
0.789 Intermediate Similarity NPC182907
0.788 Intermediate Similarity NPC253675
0.7864 Intermediate Similarity NPC119134
0.7864 Intermediate Similarity NPC208284
0.7857 Intermediate Similarity NPC193267
0.7857 Intermediate Similarity NPC213530
0.7854 Intermediate Similarity NPC166722
0.7854 Intermediate Similarity NPC174758
0.7854 Intermediate Similarity NPC174672
0.7814 Intermediate Similarity NPC26850
0.7811 Intermediate Similarity NPC11017
0.7805 Intermediate Similarity NPC82548
0.7794 Intermediate Similarity NPC472111
0.7784 Intermediate Similarity NPC177404
0.7783 Intermediate Similarity NPC475774
0.7772 Intermediate Similarity NPC232727
0.7767 Intermediate Similarity NPC469589
0.7766 Intermediate Similarity NPC92111
0.7731 Intermediate Similarity NPC246381
0.7723 Intermediate Similarity NPC176538
0.7723 Intermediate Similarity NPC315957
0.7718 Intermediate Similarity NPC470931
0.7716 Intermediate Similarity NPC76748
0.7714 Intermediate Similarity NPC170114
0.7713 Intermediate Similarity NPC15406
0.7703 Intermediate Similarity NPC210296
0.7696 Intermediate Similarity NPC469440
0.7688 Intermediate Similarity NPC329541
0.7688 Intermediate Similarity NPC307963
0.7679 Intermediate Similarity NPC124313
0.7668 Intermediate Similarity NPC84164
0.7668 Intermediate Similarity NPC207283
0.7667 Intermediate Similarity NPC470549
0.7665 Intermediate Similarity NPC296527
0.7659 Intermediate Similarity NPC137929
0.7659 Intermediate Similarity NPC164374
0.7656 Intermediate Similarity NPC285941
0.765 Intermediate Similarity NPC26872
0.7647 Intermediate Similarity NPC199277
0.7647 Intermediate Similarity NPC135887
0.7647 Intermediate Similarity NPC476995
0.7644 Intermediate Similarity NPC11464
0.7641 Intermediate Similarity NPC284559
0.7639 Intermediate Similarity NPC200888
0.763 Intermediate Similarity NPC274982
0.7629 Intermediate Similarity NPC470474
0.7623 Intermediate Similarity NPC217554
0.7621 Intermediate Similarity NPC304183
0.7612 Intermediate Similarity NPC473053
0.7612 Intermediate Similarity NPC251090
0.7612 Intermediate Similarity NPC13880
0.7606 Intermediate Similarity NPC471178
0.7606 Intermediate Similarity NPC17565
0.76 Intermediate Similarity NPC284141
0.7588 Intermediate Similarity NPC469390
0.7579 Intermediate Similarity NPC476518
0.7574 Intermediate Similarity NPC267928
0.7571 Intermediate Similarity NPC264176
0.7569 Intermediate Similarity NPC314954
0.7568 Intermediate Similarity NPC473183
0.7564 Intermediate Similarity NPC132385
0.7562 Intermediate Similarity NPC131017
0.7558 Intermediate Similarity NPC470018
0.7554 Intermediate Similarity NPC476568
0.7549 Intermediate Similarity NPC329747
0.7549 Intermediate Similarity NPC329793
0.7545 Intermediate Similarity NPC469554
0.7539 Intermediate Similarity NPC121658
0.7539 Intermediate Similarity NPC14651
0.7538 Intermediate Similarity NPC190461
0.7537 Intermediate Similarity NPC127085
0.7534 Intermediate Similarity NPC11408
0.7527 Intermediate Similarity NPC106295
0.7527 Intermediate Similarity NPC51957
0.7527 Intermediate Similarity NPC476144
0.7527 Intermediate Similarity NPC210437
0.7527 Intermediate Similarity NPC16107
0.7524 Intermediate Similarity NPC162484
0.7523 Intermediate Similarity NPC74575
0.7513 Intermediate Similarity NPC20249
0.7512 Intermediate Similarity NPC201697
0.7511 Intermediate Similarity NPC183537
0.75 Intermediate Similarity NPC193777
0.75 Intermediate Similarity NPC216816
0.7488 Intermediate Similarity NPC472098
0.7488 Intermediate Similarity NPC26679
0.7486 Intermediate Similarity NPC7467
0.7477 Intermediate Similarity NPC473184
0.7476 Intermediate Similarity NPC66815
0.7475 Intermediate Similarity NPC61350
0.7467 Intermediate Similarity NPC134637
0.7466 Intermediate Similarity NPC49547
0.7466 Intermediate Similarity NPC101543
0.7465 Intermediate Similarity NPC65277
0.7464 Intermediate Similarity NPC475910
0.7464 Intermediate Similarity NPC287208
0.7462 Intermediate Similarity NPC179704
0.7454 Intermediate Similarity NPC310118
0.7453 Intermediate Similarity NPC469592
0.7453 Intermediate Similarity NPC471080
0.7451 Intermediate Similarity NPC72211
0.7443 Intermediate Similarity NPC110151
0.7442 Intermediate Similarity NPC148409
0.744 Intermediate Similarity NPC476138
0.744 Intermediate Similarity NPC245816
0.7435 Intermediate Similarity NPC77878
0.7429 Intermediate Similarity NPC185782
0.7427 Intermediate Similarity NPC267423
0.7421 Intermediate Similarity NPC24954
0.7409 Intermediate Similarity NPC111624
0.7407 Intermediate Similarity NPC124542
0.7407 Intermediate Similarity NPC477533
0.7407 Intermediate Similarity NPC471177
0.7407 Intermediate Similarity NPC59779
0.7402 Intermediate Similarity NPC70956
0.7402 Intermediate Similarity NPC243834
0.74 Intermediate Similarity NPC477186
0.7395 Intermediate Similarity NPC469594

  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 NPC16452 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
0.9628 High Similarity NPD3816 Phase 1
0.9628 High Similarity NPD3815 Phase 1
0.9392 High Similarity NPD3924 Approved
0.9392 High Similarity NPD3922 Approved
0.9392 High Similarity NPD3923 Approved
0.9392 High Similarity NPD3921 Approved
0.8785 High Similarity NPD3920 Phase 2
0.875 High Similarity NPD3763 Approved
0.836 Intermediate Similarity NPD6257 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD6230 Discontinued
0.8281 Intermediate Similarity NPD6569 Phase 2
0.8255 Intermediate Similarity NPD6494 Phase 2
0.825 Intermediate Similarity NPD5658 Approved
0.8191 Intermediate Similarity NPD7414 Clinical (unspecified phase)
0.8177 Intermediate Similarity NPD7069 Discontinued
0.8164 Intermediate Similarity NPD5070 Clinical (unspecified phase)
0.8069 Intermediate Similarity NPD5863 Clinical (unspecified phase)
0.8063 Intermediate Similarity NPD4889 Approved
0.8021 Intermediate Similarity NPD1923 Clinical (unspecified phase)
0.8018 Intermediate Similarity NPD7729 Clinical (unspecified phase)
0.7921 Intermediate Similarity NPD4039 Approved
0.7921 Intermediate Similarity NPD4033 Approved
0.7921 Intermediate Similarity NPD4035 Approved
0.7921 Intermediate Similarity NPD4795 Phase 2
0.7921 Intermediate Similarity NPD4036 Approved
0.7921 Intermediate Similarity NPD4122 Approved
0.7921 Intermediate Similarity NPD4037 Approved
0.7921 Intermediate Similarity NPD4038 Approved
0.7921 Intermediate Similarity NPD31 Approved
0.7921 Intermediate Similarity NPD4034 Approved
0.7921 Intermediate Similarity NPD32 Approved
0.7919 Intermediate Similarity NPD6861 Clinical (unspecified phase)
0.7919 Intermediate Similarity NPD4418 Discontinued
0.791 Intermediate Similarity NPD6477 Clinical (unspecified phase)
0.79 Intermediate Similarity NPD6219 Discontinued
0.7887 Intermediate Similarity NPD7674 Phase 3
0.7887 Intermediate Similarity NPD7675 Phase 3
0.7887 Intermediate Similarity NPD7676 Clinical (unspecified phase)
0.7882 Intermediate Similarity NPD5530 Phase 1
0.788 Intermediate Similarity NPD6963 Approved
0.788 Intermediate Similarity NPD6964 Approved
0.7879 Intermediate Similarity NPD3477 Phase 2
0.7879 Intermediate Similarity NPD3478 Clinical (unspecified phase)
0.7843 Intermediate Similarity NPD7222 Phase 2
0.7812 Intermediate Similarity NPD3386 Phase 2
0.7811 Intermediate Similarity NPD4396 Clinical (unspecified phase)
0.7807 Intermediate Similarity NPD8091 Phase 3
0.7807 Intermediate Similarity NPD6872 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD4551 Phase 2
0.7753 Intermediate Similarity NPD4926 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD5930 Phase 3
0.7723 Intermediate Similarity NPD1739 Approved
0.7723 Intermediate Similarity NPD1740 Approved
0.7721 Intermediate Similarity NPD7426 Phase 1
0.7701 Intermediate Similarity NPD2780 Approved
0.7701 Intermediate Similarity NPD2782 Approved
0.7688 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD1038 Approved
0.7671 Intermediate Similarity NPD7558 Phase 2
0.7667 Intermediate Similarity NPD6140 Clinical (unspecified phase)
0.7659 Intermediate Similarity NPD3397 Phase 2
0.7653 Intermediate Similarity NPD4375 Approved
0.7644 Intermediate Similarity NPD5602 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD6568 Discontinued
0.7638 Intermediate Similarity NPD4372 Phase 1
0.7632 Intermediate Similarity NPD7859 Phase 2
0.763 Intermediate Similarity NPD5612 Discontinued
0.7626 Intermediate Similarity NPD4885 Approved
0.7619 Intermediate Similarity NPD2781 Approved
0.7608 Intermediate Similarity NPD4131 Phase 3
0.7594 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD4875 Phase 3
0.7589 Intermediate Similarity NPD4876 Phase 3
0.7588 Intermediate Similarity NPD2334 Discontinued
0.7585 Intermediate Similarity NPD7452 Approved
0.7585 Intermediate Similarity NPD7453 Approved
0.7583 Intermediate Similarity NPD5903 Approved
0.7583 Intermediate Similarity NPD5902 Approved
0.7565 Intermediate Similarity NPD5751 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD2739 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD7571 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD4584 Approved
0.7512 Intermediate Similarity NPD7719 Discontinued
0.75 Intermediate Similarity NPD1954 Phase 1
0.75 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD8052 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD5601 Phase 2
0.7449 Intermediate Similarity NPD4203 Approved
0.7449 Intermediate Similarity NPD4204 Approved
0.7448 Intermediate Similarity NPD1078 Clinical (unspecified phase)
0.7443 Intermediate Similarity NPD6553 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD6500 Approved
0.7442 Intermediate Similarity NPD6501 Approved
0.7441 Intermediate Similarity NPD4502 Phase 2
0.7437 Intermediate Similarity NPD1034 Phase 3
0.7437 Intermediate Similarity NPD1033 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD7424 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD4995 Approved
0.7421 Intermediate Similarity NPD4996 Approved
0.7419 Intermediate Similarity NPD1856 Discontinued
0.7416 Intermediate Similarity NPD1392 Approved
0.7415 Intermediate Similarity NPD3825 Phase 3
0.7409 Intermediate Similarity NPD7555 Discontinued
0.7401 Intermediate Similarity NPD7620 Phase 2
0.7396 Intermediate Similarity NPD4724 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD3396 Approved
0.7389 Intermediate Similarity NPD6790 Phase 1
0.7389 Intermediate Similarity NPD3395 Approved
0.7387 Intermediate Similarity NPD4920 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD2917 Approved
0.7387 Intermediate Similarity NPD4919 Phase 3
0.7387 Intermediate Similarity NPD4921 Phase 3
0.7385 Intermediate Similarity NPD1032 Phase 2
0.7381 Intermediate Similarity NPD5529 Phase 1
0.7381 Intermediate Similarity NPD5528 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD4925 Approved
0.7374 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD5147 Discontinued
0.7371 Intermediate Similarity NPD5944 Phase 1
0.7371 Intermediate Similarity NPD5945 Phase 1
0.7368 Intermediate Similarity NPD2060 Approved
0.7368 Intermediate Similarity NPD3003 Approved
0.7358 Intermediate Similarity NPD5067 Phase 2
0.7358 Intermediate Similarity NPD5066 Phase 2
0.7353 Intermediate Similarity NPD2482 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD7169 Suspended
0.7347 Intermediate Similarity NPD1620 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD6361 Phase 2
0.733 Intermediate Similarity NPD3541 Clinical (unspecified phase)
0.733 Intermediate Similarity NPD3837 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD6242 Discontinued
0.7323 Intermediate Similarity NPD5522 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD2952 Discontinued
0.7316 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD3354 Phase 2
0.731 Intermediate Similarity NPD2600 Approved
0.731 Intermediate Similarity NPD2601 Approved
0.731 Intermediate Similarity NPD2599 Approved
0.7299 Intermediate Similarity NPD7672 Approved
0.7299 Intermediate Similarity NPD7671 Approved
0.7297 Intermediate Similarity NPD7567 Approved
0.7297 Intermediate Similarity NPD1900 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD4072 Approved
0.7296 Intermediate Similarity NPD4071 Approved
0.7277 Intermediate Similarity NPD6281 Approved
0.7277 Intermediate Similarity NPD8063 Discontinued
0.7273 Intermediate Similarity NPD5007 Approved
0.7273 Intermediate Similarity NPD6991 Approved
0.7269 Intermediate Similarity NPD7025 Clinical (unspecified phase)
0.7269 Intermediate Similarity NPD5905 Phase 1
0.7264 Intermediate Similarity NPD4437 Phase 3
0.7263 Intermediate Similarity NPD9705 Discontinued
0.7263 Intermediate Similarity NPD112 Approved
0.7261 Intermediate Similarity NPD8100 Phase 3
0.7255 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD802 Phase 2
0.7249 Intermediate Similarity NPD2581 Approved
0.7249 Intermediate Similarity NPD2582 Approved
0.7246 Intermediate Similarity NPD7956 Approved
0.7246 Intermediate Similarity NPD7955 Approved
0.7238 Intermediate Similarity NPD3946 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD6769 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD4021 Phase 2
0.7225 Intermediate Similarity NPD6975 Discontinued
0.722 Intermediate Similarity NPD6590 Discontinued
0.722 Intermediate Similarity NPD1602 Discontinued
0.722 Intermediate Similarity NPD6491 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD2189 Approved
0.7217 Intermediate Similarity NPD2187 Approved
0.721 Intermediate Similarity NPD5008 Approved
0.7205 Intermediate Similarity NPD5051 Phase 1
0.7202 Intermediate Similarity NPD7194 Discontinued
0.7198 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD7885 Phase 2
0.7193 Intermediate Similarity NPD7886 Phase 2
0.719 Intermediate Similarity NPD4044 Discontinued
0.7184 Intermediate Similarity NPD6550 Discontinued
0.7179 Intermediate Similarity NPD4083 Discontinued
0.7175 Intermediate Similarity NPD5559 Phase 2
0.7175 Intermediate Similarity NPD7710 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD5429 Discontinued
0.7169 Intermediate Similarity NPD8479 Phase 2
0.7168 Intermediate Similarity NPD2757 Phase 2
0.7167 Intermediate Similarity NPD8101 Phase 3
0.7167 Intermediate Similarity NPD6244 Phase 3
0.7167 Intermediate Similarity NPD6243 Phase 3
0.7163 Intermediate Similarity NPD5999 Phase 2
0.7163 Intermediate Similarity NPD4548 Discontinued
0.7157 Intermediate Similarity NPD5100 Phase 3
0.7156 Intermediate Similarity NPD4429 Discontinued
0.715 Intermediate Similarity NPD6262 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD7948 Phase 1
0.715 Intermediate Similarity NPD1622 Discontinued
0.7149 Intermediate Similarity NPD5539 Phase 2
0.7143 Intermediate Similarity NPD5669 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7112 Discontinued
0.7137 Intermediate Similarity NPD6503 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD3324 Clinical (unspecified phase)

  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