Structure

Physi-Chem Properties

Molecular Weight:  228.08
Volume:  235.583
LogP:  3.08
LogD:  3.198
LogS:  -4.053
# Rotatable Bonds:  0
TPSA:  39.44
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.651
Synthetic Accessibility Score:  2.75
Fsp3:  0.214
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:  -4.593
MDCK Permeability:  2.220444002887234e-05
Pgp-inhibitor:  0.975
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.007
20% Bioavailability (F20%):  0.009
30% Bioavailability (F30%):  0.952

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.044
Plasma Protein Binding (PPB):  93.88105010986328%
Volume Distribution (VD):  0.772
Pgp-substrate:  5.164669036865234%

ADMET: Metabolism

CYP1A2-inhibitor:  0.986
CYP1A2-substrate:  0.819
CYP2C19-inhibitor:  0.8
CYP2C19-substrate:  0.306
CYP2C9-inhibitor:  0.575
CYP2C9-substrate:  0.782
CYP2D6-inhibitor:  0.893
CYP2D6-substrate:  0.745
CYP3A4-inhibitor:  0.771
CYP3A4-substrate:  0.275

ADMET: Excretion

Clearance (CL):  9.217
Half-life (T1/2):  0.348

ADMET: Toxicity

hERG Blockers:  0.036
Human Hepatotoxicity (H-HT):  0.956
Drug-inuced Liver Injury (DILI):  0.946
AMES Toxicity:  0.256
Rat Oral Acute Toxicity:  0.523
Maximum Recommended Daily Dose:  0.335
Skin Sensitization:  0.398
Carcinogencity:  0.922
Eye Corrosion:  0.009
Eye Irritation:  0.132
Respiratory Toxicity:  0.918

Download Data

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

  Natural Product: NPC13007

Natural Product ID:  NPC13007
Common Name*:   Sesalin
IUPAC Name:   8,8-dimethylpyrano[2,3-f]chromen-2-one
Synonyms:   Sesalin; Seselin
Standard InCHIKey:  QUVCQYQEIOLHFZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
SMILES:  CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL71358
PubChem CID:   68229
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000145] Coumarins and derivatives
        • [CHEMONTID:0003484] Pyranocoumarins
          • [CHEMONTID:0003485] Angular pyranocoumarins

*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
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(00)94055-X]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. flower n.a. DOI[10.3390/70200245]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[10606602]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. PMID[11473426]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[12628396]
NPO24476.1 Phellodendron amurense var. wilsonii Varieties Rutaceae Eukaryota Leaves n.a. n.a. PMID[14510598]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. root n.a. PMID[16078700]
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota n.a. whole plant n.a. PMID[16079548]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO31471 Poncirus trifoliata Species Rutaceae Eukaryota n.a. fruit n.a. PMID[17666859]
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[17689080]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota Hairy roots n.a. n.a. PMID[19271765]
NPO5489 Cinnamomum tenuifolium Species Lauraceae Eukaryota stems n.a. n.a. PMID[19754130]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[19778086]
NPO13341 Bryopsis pennata Species Bryopsidaceae Eukaryota n.a. Hawaiian n.a. PMID[19916528]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO1762 Citropsis articulata Species Rutaceae Eukaryota n.a. root n.a. PMID[21985060]
NPO1762 Citropsis articulata Species Rutaceae Eukaryota Root Bark n.a. n.a. PMID[21985060]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. PMID[23848163]
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota n.a. fruit n.a. PMID[23872723]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. leaf n.a. PMID[24024688]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[24617303]
NPO8528 Citrus junos Species Rutaceae Eukaryota n.a. fruit n.a. PMID[25522543]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[26285573]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota Twigs n.a. n.a. PMID[29975532]
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[32996318]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[6619887]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[6631435]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[7264679]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[7264682]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[7320741]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[7798960]
NPO40919 Rutaceae sp. Species n.a. n.a. n.a. n.a. n.a. PMID[8021652]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Pt n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Seed Essent. Oil n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. Database[FooDB]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Leaf Wax n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18137 Seseli indicum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12930 Apium leptophyllum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11785 Citrus hassaku Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8528 Citrus junos Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31471 Poncirus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10647 Gentiana lactea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7828 Citrus tachibana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24178 Citrus rugulosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18714 Rauvolfia verticillata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24476.1 Phellodendron amurense var. wilsonii Varieties Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11785 Citrus hassaku Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24178 Citrus rugulosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12930 Apium leptophyllum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8528 Citrus junos Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24476.1 Phellodendron amurense var. wilsonii Varieties Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18137 Seseli indicum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18714 Rauvolfia verticillata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7828 Citrus tachibana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10647 Gentiana lactea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30834 Seselllndicum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10647 Gentiana lactea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31471 Poncirus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae 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]
NPO12930 Apium leptophyllum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO5476 Hortia arborea Species Rutaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2921 Angelica acutiloba Species Apiaceae 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]
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9765 Petriella guttulata Species Microascaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24178 Citrus rugulosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7003 Streptomyces violaceochromogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4311 Asterolasia squamuligera Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10647 Gentiana lactea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13451 Pseudotsuga japonica Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27114 Aconitum habaense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO542 Artemisia absinthium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8528 Citrus junos Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12356 Aphelandra chamissoniana Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13341 Bryopsis pennata Species Bryopsidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12930 Apium leptophyllum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18724 Polyalthia stenopetala Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7828 Citrus tachibana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17344 Strychnos henningsii Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13834 Lecidea carpathica Species Lecideaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17324 Pluchea dioscoridis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7221 Korolkowia sewerzowi n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29494 Stoeba extensa n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO9919 Jaspis stellifera Species Ancorinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2786 Clematis flammula Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11785 Citrus hassaku Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5476 Hortia arborea Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11107 Stevia alpina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27785 Atalantia buxifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7263 Phyllobates aurotaenia Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19389 Roemeria refracta Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18218 Acanthophyllum sordidum Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1762 Citropsis articulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10468 Ficus beecheyana Species Ficidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3026 Strophanthus hispidus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26105 Panax spinosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19586 Bougainvillea glabra Species Nyctaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18809 Lyophyllum connatum Species Lyophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5489 Cinnamomum tenuifolium Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10402 Strophanthus eminii Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18478 Vernonia scorpioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]

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

  NP Quantity Composition/Concentration

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

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

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1224 Individual Protein Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens IC50 = 123026.88 nM PMID[552659]
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 12.0 ug.mL-1 PMID[552661]
NPT189 Cell Line Vero Chlorocebus aethiops IC50 > 50.0 ug.mL-1 PMID[552664]
NPT2740 Cell Line Neutrophils IC50 > 10000.0 nM PMID[552666]
NPT2740 Cell Line Neutrophils IC50 = 4700.0 nM PMID[552666]
NPT81 Cell Line A549 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[552666]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[552666]
NPT65 Cell Line HepG2 Homo sapiens IC50 > 20.0 ug.mL-1 PMID[552666]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 3500.0 nM PMID[552658]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 TI = 5.0 n.a. PMID[552658]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. ED50 = 31.0 ug ml-1 PMID[552660]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 33.0 ug ml-1 PMID[552661]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 87.0 ug ml-1 PMID[552661]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 480.0 ug ml-1 PMID[552661]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 220.0 ug ml-1 PMID[552661]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = 1.0 % PMID[552662]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = 8.0 % PMID[552662]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = 20.0 % PMID[552662]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = 0.0 % PMID[552662]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = 22.0 % PMID[552662]
NPT1225 Organism Plasmodium falciparum (isolate FcB1 / Columbia) Plasmodium falciparum FcB1/Columbia IC50 > 100.0 ug.mL-1 PMID[552664]
NPT633 Organism Leishmania donovani Leishmania donovani EC50 > 125.0 ug.mL-1 PMID[552664]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 > 125.0 ug.mL-1 PMID[552664]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 > 500000.0 nM PMID[552665]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Inhibition = 14.0 % PMID[552665]

☑ 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 NPC13007 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 NPC257188
0.9744 High Similarity NPC154176
0.9744 High Similarity NPC173350
0.9744 High Similarity NPC290605
0.9661 High Similarity NPC291899
0.9661 High Similarity NPC111347
0.9504 High Similarity NPC157212
0.9492 High Similarity NPC96286
0.9492 High Similarity NPC248429
0.9412 High Similarity NPC472518
0.9412 High Similarity NPC109675
0.9412 High Similarity NPC273772
0.9412 High Similarity NPC50720
0.9407 High Similarity NPC144418
0.9397 High Similarity NPC152306
0.9397 High Similarity NPC265547
0.9339 High Similarity NPC471826
0.9333 High Similarity NPC27671
0.9333 High Similarity NPC73413
0.9333 High Similarity NPC201667
0.9328 High Similarity NPC150214
0.9316 High Similarity NPC298796
0.9316 High Similarity NPC281356
0.9256 High Similarity NPC244495
0.9256 High Similarity NPC93219
0.925 High Similarity NPC143725
0.9231 High Similarity NPC96705
0.9224 High Similarity NPC128633
0.9187 High Similarity NPC185066
0.918 High Similarity NPC188327
0.918 High Similarity NPC234109
0.916 High Similarity NPC163200
0.916 High Similarity NPC235190
0.916 High Similarity NPC180006
0.9106 High Similarity NPC243688
0.9098 High Similarity NPC232692
0.9098 High Similarity NPC202594
0.9098 High Similarity NPC471827
0.9098 High Similarity NPC471828
0.9091 High Similarity NPC315807
0.9048 High Similarity NPC19157
0.9048 High Similarity NPC123954
0.904 High Similarity NPC80170
0.9032 High Similarity NPC199204
0.9032 High Similarity NPC472519
0.9024 High Similarity NPC163248
0.8976 High Similarity NPC471910
0.8976 High Similarity NPC133956
0.8976 High Similarity NPC207002
0.8976 High Similarity NPC296624
0.8976 High Similarity NPC167111
0.8976 High Similarity NPC318400
0.896 High Similarity NPC168710
0.8952 High Similarity NPC289316
0.8926 High Similarity NPC52247
0.8917 High Similarity NPC247553
0.8915 High Similarity NPC167517
0.8906 High Similarity NPC84894
0.8906 High Similarity NPC127888
0.8906 High Similarity NPC166672
0.8906 High Similarity NPC198381
0.8906 High Similarity NPC195343
0.8906 High Similarity NPC287182
0.8906 High Similarity NPC267412
0.8906 High Similarity NPC319859
0.8906 High Similarity NPC18804
0.8906 High Similarity NPC74655
0.8906 High Similarity NPC164269
0.8906 High Similarity NPC100986
0.8906 High Similarity NPC260265
0.8906 High Similarity NPC47163
0.8898 High Similarity NPC469956
0.8898 High Similarity NPC14248
0.8889 High Similarity NPC32463
0.888 High Similarity NPC60704
0.888 High Similarity NPC293642
0.888 High Similarity NPC139595
0.8843 High Similarity NPC319378
0.8843 High Similarity NPC302107
0.8837 High Similarity NPC472424
0.8837 High Similarity NPC281241
0.8837 High Similarity NPC471909
0.8837 High Similarity NPC86892
0.8837 High Similarity NPC471625
0.8828 High Similarity NPC469955
0.8828 High Similarity NPC7526
0.8828 High Similarity NPC472524
0.8828 High Similarity NPC222036
0.8828 High Similarity NPC469952
0.879 High Similarity NPC168259
0.877 High Similarity NPC187868
0.8769 High Similarity NPC471630
0.8769 High Similarity NPC283019
0.8769 High Similarity NPC160727
0.8769 High Similarity NPC55615
0.8769 High Similarity NPC188380
0.8769 High Similarity NPC177281
0.8769 High Similarity NPC149320
0.8769 High Similarity NPC224543
0.8769 High Similarity NPC104796
0.8769 High Similarity NPC78746
0.8769 High Similarity NPC476455
0.8769 High Similarity NPC128529
0.876 High Similarity NPC307412
0.876 High Similarity NPC55149
0.876 High Similarity NPC98179
0.876 High Similarity NPC131950
0.876 High Similarity NPC253574
0.876 High Similarity NPC62366
0.875 High Similarity NPC194277
0.875 High Similarity NPC175159
0.874 High Similarity NPC113098
0.8707 High Similarity NPC106141
0.8702 High Similarity NPC294456
0.8702 High Similarity NPC212124
0.8702 High Similarity NPC232246
0.8702 High Similarity NPC225106
0.8702 High Similarity NPC281014
0.8702 High Similarity NPC153818
0.8702 High Similarity NPC184861
0.8692 High Similarity NPC469675
0.8692 High Similarity NPC33986
0.8682 High Similarity NPC55147
0.8682 High Similarity NPC31849
0.8682 High Similarity NPC163557
0.8672 High Similarity NPC267336
0.8672 High Similarity NPC29734
0.8672 High Similarity NPC272650
0.8672 High Similarity NPC472517
0.8672 High Similarity NPC66430
0.8672 High Similarity NPC37009
0.8651 High Similarity NPC224774
0.8651 High Similarity NPC121740
0.8651 High Similarity NPC258567
0.8636 High Similarity NPC270256
0.8636 High Similarity NPC279573
0.8636 High Similarity NPC211110
0.8626 High Similarity NPC283331
0.8615 High Similarity NPC326600
0.8615 High Similarity NPC204353
0.8615 High Similarity NPC224475
0.8615 High Similarity NPC50896
0.8615 High Similarity NPC213173
0.8615 High Similarity NPC180716
0.8583 High Similarity NPC469453
0.8571 High Similarity NPC71903
0.8571 High Similarity NPC312881
0.8561 High Similarity NPC155963
0.855 High Similarity NPC472525
0.8538 High Similarity NPC205797
0.8538 High Similarity NPC291551
0.8538 High Similarity NPC54503
0.8538 High Similarity NPC83535
0.8538 High Similarity NPC141822
0.8538 High Similarity NPC469449
0.8538 High Similarity NPC241165
0.8538 High Similarity NPC1220
0.8538 High Similarity NPC142563
0.8519 High Similarity NPC236419
0.8516 High Similarity NPC474289
0.8512 High Similarity NPC183154
0.8512 High Similarity NPC263754
0.8507 High Similarity NPC152771
0.8507 High Similarity NPC287286
0.8507 High Similarity NPC170812
0.8507 High Similarity NPC195357
0.8496 Intermediate Similarity NPC144512
0.8496 Intermediate Similarity NPC47040
0.8496 Intermediate Similarity NPC35501
0.8496 Intermediate Similarity NPC278600
0.8496 Intermediate Similarity NPC151946
0.8496 Intermediate Similarity NPC137262
0.8496 Intermediate Similarity NPC37428
0.8496 Intermediate Similarity NPC221046
0.8492 Intermediate Similarity NPC165556
0.8487 Intermediate Similarity NPC90903
0.8485 Intermediate Similarity NPC38099
0.8485 Intermediate Similarity NPC26954
0.8473 Intermediate Similarity NPC147030
0.8462 Intermediate Similarity NPC149545
0.8462 Intermediate Similarity NPC281558
0.845 Intermediate Similarity NPC240722
0.845 Intermediate Similarity NPC19242
0.845 Intermediate Similarity NPC244799
0.8435 Intermediate Similarity NPC139891
0.8425 Intermediate Similarity NPC101894
0.8421 Intermediate Similarity NPC14697
0.8421 Intermediate Similarity NPC472516
0.8421 Intermediate Similarity NPC306365
0.8409 Intermediate Similarity NPC61499
0.8409 Intermediate Similarity NPC229128
0.8397 Intermediate Similarity NPC2363
0.8382 Intermediate Similarity NPC119640
0.8382 Intermediate Similarity NPC183646
0.8372 Intermediate Similarity NPC123127
0.8372 Intermediate Similarity NPC27239
0.837 Intermediate Similarity NPC310370
0.837 Intermediate Similarity NPC183642
0.837 Intermediate Similarity NPC472523
0.8358 Intermediate Similarity NPC332594

  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 NPC13007 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
0.8926 High Similarity NPD422 Phase 1
0.8538 High Similarity NPD5124 Phase 1
0.8538 High Similarity NPD5123 Clinical (unspecified phase)
0.8438 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.8435 Intermediate Similarity NPD9697 Approved
0.8308 Intermediate Similarity NPD1296 Phase 2
0.8102 Intermediate Similarity NPD1243 Approved
0.8074 Intermediate Similarity NPD3748 Approved
0.8 Intermediate Similarity NPD1548 Phase 1
0.7984 Intermediate Similarity NPD3225 Approved
0.7951 Intermediate Similarity NPD5535 Approved
0.7842 Intermediate Similarity NPD1652 Phase 2
0.7801 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7786 Intermediate Similarity NPD3750 Approved
0.7786 Intermediate Similarity NPD2797 Approved
0.7786 Intermediate Similarity NPD3266 Approved
0.7786 Intermediate Similarity NPD3267 Approved
0.7761 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7754 Intermediate Similarity NPD2796 Approved
0.7752 Intermediate Similarity NPD1610 Phase 2
0.775 Intermediate Similarity NPD3134 Approved
0.7708 Intermediate Similarity NPD920 Approved
0.7692 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD1358 Approved
0.766 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD5691 Approved
0.7647 Intermediate Similarity NPD4307 Phase 2
0.763 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD9717 Approved
0.7556 Intermediate Similarity NPD4625 Phase 3
0.75 Intermediate Similarity NPD4749 Approved
0.75 Intermediate Similarity NPD7411 Suspended
0.75 Intermediate Similarity NPD3268 Approved
0.7481 Intermediate Similarity NPD4908 Phase 1
0.7481 Intermediate Similarity NPD1611 Approved
0.7465 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD4626 Approved
0.746 Intermediate Similarity NPD1241 Discontinued
0.745 Intermediate Similarity NPD6801 Discontinued
0.7448 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD4308 Phase 3
0.7415 Intermediate Similarity NPD1653 Approved
0.74 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD7819 Suspended
0.7394 Intermediate Similarity NPD1549 Phase 2
0.7391 Intermediate Similarity NPD1240 Approved
0.7388 Intermediate Similarity NPD1203 Approved
0.7379 Intermediate Similarity NPD6799 Approved
0.7376 Intermediate Similarity NPD1551 Phase 2
0.7353 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD6832 Phase 2
0.7333 Intermediate Similarity NPD1019 Discontinued
0.7329 Intermediate Similarity NPD5401 Approved
0.7328 Intermediate Similarity NPD17 Approved
0.7324 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD919 Approved
0.7305 Intermediate Similarity NPD1510 Phase 2
0.7303 Intermediate Similarity NPD7768 Phase 2
0.7286 Intermediate Similarity NPD1607 Approved
0.7279 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD7837 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD7075 Discontinued
0.7248 Intermediate Similarity NPD8158 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD2313 Discontinued
0.723 Intermediate Similarity NPD5403 Approved
0.72 Intermediate Similarity NPD6599 Discontinued
0.7197 Intermediate Similarity NPD1778 Approved
0.7183 Intermediate Similarity NPD7033 Discontinued
0.7183 Intermediate Similarity NPD2799 Discontinued
0.7164 Intermediate Similarity NPD1608 Approved
0.7152 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1613 Approved
0.7143 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3749 Approved
0.7143 Intermediate Similarity NPD3496 Discontinued
0.7131 Intermediate Similarity NPD846 Approved
0.7131 Intermediate Similarity NPD940 Approved
0.7124 Intermediate Similarity NPD4288 Approved
0.712 Intermediate Similarity NPD290 Approved
0.7092 Intermediate Similarity NPD4340 Discontinued
0.7092 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD1933 Approved
0.709 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2684 Approved
0.7059 Intermediate Similarity NPD8651 Approved
0.7055 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7047 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD9545 Approved
0.7027 Intermediate Similarity NPD1511 Approved
0.7021 Intermediate Similarity NPD4060 Phase 1
0.7014 Intermediate Similarity NPD6099 Approved
0.7014 Intermediate Similarity NPD2935 Discontinued
0.7014 Intermediate Similarity NPD6100 Approved
0.7013 Intermediate Similarity NPD3817 Phase 2
0.7 Intermediate Similarity NPD411 Approved
0.7 Intermediate Similarity NPD6798 Discontinued
0.6981 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6974 Remote Similarity NPD4380 Phase 2
0.6972 Remote Similarity NPD447 Suspended
0.697 Remote Similarity NPD7644 Approved
0.6963 Remote Similarity NPD1281 Approved
0.6963 Remote Similarity NPD1091 Approved
0.6959 Remote Similarity NPD6667 Approved
0.6959 Remote Similarity NPD6666 Approved
0.6957 Remote Similarity NPD5844 Phase 1
0.695 Remote Similarity NPD8032 Phase 2
0.6948 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6671 Approved
0.6939 Remote Similarity NPD7466 Approved
0.6933 Remote Similarity NPD1512 Approved
0.6933 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6929 Remote Similarity NPD7095 Approved
0.6918 Remote Similarity NPD2424 Discontinued
0.6917 Remote Similarity NPD1894 Discontinued
0.6908 Remote Similarity NPD3226 Approved
0.6906 Remote Similarity NPD3018 Phase 2
0.6903 Remote Similarity NPD5402 Approved
0.6903 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6901 Remote Similarity NPD4140 Approved
0.6894 Remote Similarity NPD9493 Approved
0.6887 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6884 Remote Similarity NPD987 Approved
0.6875 Remote Similarity NPD7097 Phase 1
0.6875 Remote Similarity NPD2200 Suspended
0.6875 Remote Similarity NPD5451 Approved
0.6871 Remote Similarity NPD2800 Approved
0.6867 Remote Similarity NPD2335 Discontinued
0.6866 Remote Similarity NPD5585 Approved
0.6859 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6849 Remote Similarity NPD2346 Discontinued
0.6846 Remote Similarity NPD7843 Approved
0.6839 Remote Similarity NPD1465 Phase 2
0.6838 Remote Similarity NPD1535 Discovery
0.6835 Remote Similarity NPD2798 Approved
0.6835 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6835 Remote Similarity NPD5494 Approved
0.6824 Remote Similarity NPD4628 Phase 3
0.6815 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1283 Approved
0.68 Remote Similarity NPD7213 Phase 3
0.68 Remote Similarity NPD7212 Phase 2
0.6794 Remote Similarity NPD594 Approved
0.6794 Remote Similarity NPD592 Approved
0.6792 Remote Similarity NPD1247 Approved
0.6788 Remote Similarity NPD7549 Discontinued
0.6788 Remote Similarity NPD2981 Phase 2
0.6788 Remote Similarity NPD1481 Phase 2
0.6786 Remote Similarity NPD2861 Phase 2
0.6781 Remote Similarity NPD4477 Approved
0.6781 Remote Similarity NPD4476 Approved
0.6774 Remote Similarity NPD1934 Approved
0.6772 Remote Similarity NPD968 Approved
0.6769 Remote Similarity NPD1137 Approved
0.6769 Remote Similarity NPD1139 Approved
0.6765 Remote Similarity NPD3847 Discontinued
0.6761 Remote Similarity NPD3764 Approved
0.6755 Remote Similarity NPD7447 Phase 1
0.6755 Remote Similarity NPD2532 Approved
0.6755 Remote Similarity NPD2533 Approved
0.6755 Remote Similarity NPD2534 Approved
0.6753 Remote Similarity NPD6585 Discontinued
0.675 Remote Similarity NPD7229 Phase 3
0.6741 Remote Similarity NPD1651 Approved
0.6739 Remote Similarity NPD2983 Phase 2
0.6739 Remote Similarity NPD2982 Phase 2
0.6736 Remote Similarity NPD6355 Discontinued
0.6736 Remote Similarity NPD230 Phase 1
0.6735 Remote Similarity NPD6005 Phase 3
0.6735 Remote Similarity NPD6004 Phase 3
0.6735 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6735 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6735 Remote Similarity NPD2353 Approved
0.6735 Remote Similarity NPD6002 Phase 3
0.6735 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6735 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6731 Remote Similarity NPD2801 Approved
0.6718 Remote Similarity NPD1138 Approved
0.6718 Remote Similarity NPD821 Approved
0.6716 Remote Similarity NPD5536 Phase 2
0.6714 Remote Similarity NPD3691 Phase 2
0.6714 Remote Similarity NPD3690 Phase 2
0.6713 Remote Similarity NPD6233 Phase 2
0.6711 Remote Similarity NPD5049 Phase 3
0.6711 Remote Similarity NPD7003 Approved
0.6709 Remote Similarity NPD6971 Discontinued
0.6692 Remote Similarity NPD7157 Approved
0.6692 Remote Similarity NPD2557 Approved
0.6692 Remote Similarity NPD6387 Discontinued
0.6691 Remote Similarity NPD6696 Suspended
0.669 Remote Similarity NPD3027 Phase 3
0.669 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3972 Approved
0.6667 Remote Similarity NPD9261 Approved
0.6667 Remote Similarity NPD2862 Discontinued
0.6667 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6581 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data