Structure

Physi-Chem Properties

Molecular Weight:  246.05
Volume:  235.867
LogP:  2.132
LogD:  2.395
LogS:  -3.669
# Rotatable Bonds:  2
TPSA:  61.81
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.65
Synthetic Accessibility Score:  2.561
Fsp3:  0.154
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
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:  -4.738
MDCK Permeability:  3.861548248096369e-05
Pgp-inhibitor:  0.031
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.015
20% Bioavailability (F20%):  0.006
30% Bioavailability (F30%):  0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.057
Plasma Protein Binding (PPB):  74.68942260742188%
Volume Distribution (VD):  0.873
Pgp-substrate:  20.29198455810547%

ADMET: Metabolism

CYP1A2-inhibitor:  0.978
CYP1A2-substrate:  0.953
CYP2C19-inhibitor:  0.629
CYP2C19-substrate:  0.386
CYP2C9-inhibitor:  0.392
CYP2C9-substrate:  0.802
CYP2D6-inhibitor:  0.738
CYP2D6-substrate:  0.693
CYP3A4-inhibitor:  0.699
CYP3A4-substrate:  0.354

ADMET: Excretion

Clearance (CL):  13.106
Half-life (T1/2):  0.7

ADMET: Toxicity

hERG Blockers:  0.037
Human Hepatotoxicity (H-HT):  0.71
Drug-inuced Liver Injury (DILI):  0.961
AMES Toxicity:  0.183
Rat Oral Acute Toxicity:  0.924
Maximum Recommended Daily Dose:  0.03
Skin Sensitization:  0.213
Carcinogencity:  0.846
Eye Corrosion:  0.003
Eye Irritation:  0.143
Respiratory Toxicity:  0.853

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

  Natural Product: NPC234536

Natural Product ID:  NPC234536
Common Name*:   Isopimpinellin
IUPAC Name:   4,9-dimethoxyfuro[3,2-g]chromen-7-one
Synonyms:   5,8-Dimethoxypsoralen; Isopimpinellin
Standard InCHIKey:  DFMAXQKDIGCMTL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILES:  COc1c2ccc(=O)oc2c(c2c1cco2)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL140796
PubChem CID:   68079
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000145] Coumarins and derivatives
        • [CHEMONTID:0000358] Furanocoumarins
          • [CHEMONTID:0002569] Linear furanocoumarins
            • [CHEMONTID:0000202] Psoralens
              • [CHEMONTID:0002833] 8-methoxypsoralens

*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]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. DOI[10.5012/bkcs.2003.24.11.1699]
NPO24038 Casimiroa edulis Species Rutaceae Eukaryota n.a. seed n.a. PMID[10075120]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. callus n.a. PMID[10552648]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. fruit n.a. PMID[10785419]
NPO7344 Spiraea prunifolia Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[11473429]
NPO2060 Garcinia parvifolia Species Clusiaceae Eukaryota n.a. n.a. n.a. PMID[12494345]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[12510838]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota leaves n.a. n.a. PMID[12568545]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[15646793]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. root n.a. PMID[15997133]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. root n.a. PMID[16141313]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota exudates n.a. n.a. PMID[16441065]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[16499335]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. leaf n.a. PMID[17125224]
NPO24038 Casimiroa edulis Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[17228877]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[17238120]
NPO7728 Vitex agnus-castus Species Lamiaceae Eukaryota n.a. fruit n.a. PMID[17262892]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[17703773]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. leaf n.a. PMID[18214349]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18405608]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[18484537]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. root n.a. PMID[18484537]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota stems n.a. n.a. PMID[18558745]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18661821]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[19191562]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[19615910]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[19778086]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. seed n.a. PMID[21049975]
NPO7728 Vitex agnus-castus Species Lamiaceae Eukaryota n.a. fruit n.a. PMID[21163339]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21417376]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21627108]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[21657081]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21824777]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. callus n.a. PMID[22368856]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota Fruits n.a. n.a. PMID[22703163]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. root n.a. PMID[22784551]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota fruits n.a. n.a. PMID[22932311]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[23611151]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. fruit n.a. PMID[23721280]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota Fruits n.a. n.a. PMID[24328283]
NPO7213 Toddalia asiatica Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[24597921]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. aerial part n.a. PMID[24704554]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[24813739]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota roots n.a. n.a. PMID[24931277]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. root n.a. PMID[25068578]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25333853]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota stems n.a. n.a. PMID[25891102]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[26562066]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. leaf n.a. PMID[27019553]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota leaves n.a. n.a. PMID[27400231]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27444348]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota Whole Plants n.a. n.a. PMID[28093914]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[29323912]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. PMID[30108931]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota Roots n.a. n.a. PMID[31464439]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[32935986]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[731398]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. root n.a. PMID[731398]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[7700984]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. rhizome n.a. PMID[7714541]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[7760071]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. rhizome n.a. PMID[7798964]
NPO19895 Plectranthus hereroensis Species Lamiaceae Eukaryota Roots n.a. n.a. PMID[7931371]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[7964801]
NPO23356 Ascodesmis sphaerospora Species Ascodesmidaceae Eukaryota n.a. n.a. n.a. PMID[9868168]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. root n.a. Database[Article]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota 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 Roots n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
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]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum 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]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO15394 Angelica decursiva 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]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28975 Thamnosma rhodesica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27244 Dysosma pleiantha Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9078 Piper hancei Species Piperaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16027 Niphogeton ternata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8240 Opuntia vulgaris Species Cactaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15738 Heracleum mantegazzianum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24038 Casimiroa edulis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11015 Zanthoxylum echinocarpum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7213 Toddalia asiatica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7213 Toddalia asiatica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20723 Salvia cilicica Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11015 Zanthoxylum echinocarpum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8240 Opuntia vulgaris Species Cactaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9078 Piper hancei Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28975 Thamnosma rhodesica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12730 Heracleum maximum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27244 Dysosma pleiantha Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15738 Heracleum mantegazzianum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23588 Ursinia anthemoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16027 Niphogeton ternata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24038 Casimiroa edulis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7213 Toddalia asiatica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5954 Petroselinum crispum Species Apiaceae 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]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO900 Cnidium monieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28975 Thamnosma rhodesica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18864 Cryptostegia grandiflora Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7213 Toddalia asiatica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2060 Garcinia parvifolia Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10808 Myelois cribrella Species Pyralidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8827 Kniphofia tuckii Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20723 Salvia cilicica Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24038 Casimiroa edulis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19322 Davallia solida Species Davalliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23588 Ursinia anthemoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21336 Bidens cynapiifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9564 Annona haematantha Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1117 Hypholoma capnoides Species Strophariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6547 Podocarpus henckelii Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7067 Stellera chamaejasme Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2406 Thermus thermophilus Species Thermaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO7876 Axinella polycapella Species Axinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18895 Eucalyptus exserta Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23822 Polypodium aureum Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15572 Espeletiopsis purpurascens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11015 Zanthoxylum echinocarpum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13159 Sauropus quadrangularis Species Phyllanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9814 Lactarius fuliginosus Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6521 Quercus sessilis Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13639 Smilax macrophylla Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9980 Salvia lasiantha Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21055 Physcia obscura Species Physciaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16296 Macrococculus pomiferus Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7487 Antidesma membranaceum Species Phyllanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10979 Azotobacter chroococcum Species Pseudomonadaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO19895 Plectranthus hereroensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12569 Trixis inula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8564 Cornicularia normoerica Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5820 Phegopteris subaurita Species Thelypteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17492 Amomum reticulatum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3538 Kleinia pendula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18945 Aloe castanea Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19815 Earias insulana Species 0lidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19219 Inga paterno Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12722 Ambrosia arborescens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11708 Cyathus helenae Species Nidulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18214 Spilanthes ocymifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23548 Leonurus heterophyllus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9078 Piper hancei Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11872 Eleutherococcus senticosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12730 Heracleum maximum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6138 Ajania fastigiata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2629 Cystoseira caespitosa Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23398 Caralluma russeliana Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14898 Platypodium elegans Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10614 Pinus krempfii Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16027 Niphogeton ternata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14917 Pseudodistoma aureum Species Pseudodistomidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9366 Rosa transmorrisonensis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7344 Spiraea prunifolia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19532 Pinus formosana Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7253 Spilanthes oleracea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24396 Grosvenoria rimbachii n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO19744 Arnica foliosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12210 Hypoxylon sclerophaeum Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2852 Cirsium canum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23911 Alpinia officinarum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9382 Esperiopsis edwardii Species Esperiopsidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18316 Vernonia echitifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2815 Schenkia spicata Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20392 Eunicea asperula Species Plexauridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24280 Helianthus californicus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23490 Dalbergia monetaria Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6203 Aliivibrio fischeri Species Vibrionaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO24248.1 Lactarius deliciosus var. deterrimus Varieties Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11846 Ulosa spongia Species Dictyonellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16614 Zanthoxylum spinosum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23356 Ascodesmis sphaerospora Species Ascodesmidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11154 Hygrophila spinosa Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15738 Heracleum mantegazzianum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17654 Silene gallica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21056 Angelica keiskei Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27244 Dysosma pleiantha Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29063 Mesocentrotus nudus Species Strongylocentrotidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9329 Acanthus montanus Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2268 Lobaria subretigera Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7728 Vitex agnus-castus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8240 Opuntia vulgaris Species Cactaceae 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
NPO42013 NPC234536 Other (raw) Seed 0.05 0 0.1 mg/100g Database [DUKE]
NPO5954 NPC234536 Raw Shoot 3.965 0.03 7.9 mg/100g Database [DUKE]
NPO5954 NPC234536 Dried Or Powder n.a. 6.082500041 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO26721 NPC234536 Raw n.a. 0.635285718 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO5954 NPC234536 Raw n.a. 2.75 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO26721 NPC234536 n.a. n.a. 0.63 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]
NPO5954 NPC234536 n.a. n.a. 2.75 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]
NPO5954 NPC234536 n.a. n.a. 6.0825 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]

☑ 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
NPT80 Cell Line Raji Homo sapiens Activity = 60.0 % PMID[485664]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PMID[485665]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 39810.7 nM PMID[485666]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 1995.3 nM PMID[485666]
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 17782.8 nM PMID[485665]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 7307.8 nM PMID[485665]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 28183.8 nM PMID[485665]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 95719.41 nM PMID[485668]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 1986.09 nM PMID[485668]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 94406.09 nM PMID[485668]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 13061.71 nM PMID[485668]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 70145.53 nM PMID[485668]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 50466.13 nM PMID[485668]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 36224.3 nM PMID[485668]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 62086.9 nM PMID[485668]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 99083.19 nM PMID[485668]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 45814.19 nM PMID[485668]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[485668]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29092.9 nM PMID[485665]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 5623.4 nM PMID[485665]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 15848.9 nM PMID[485665]
NPT1604 Individual Protein Cytochrome P450 1B1 Homo sapiens Ki = 11000.0 nM PMID[485672]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 71.0 % PMID[485673]
NPT1604 Individual Protein Cytochrome P450 1B1 Homo sapiens Inhibition = 55.0 % PMID[485673]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Inhibition = 62.0 % PMID[485673]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Inhibition = 0.0 % PMID[485673]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Inhibition = 0.0 % PMID[485673]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Inhibition = 0.0 % PMID[485673]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Inhibition = 0.0 % PMID[485673]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 91.0 % PMID[485673]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens IC50 = 20.0 nM PMID[485673]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Ki = 12.0 nM PMID[485673]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 40.0 nM PMID[485673]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Ki = 28.0 nM PMID[485673]
NPT1604 Individual Protein Cytochrome P450 1B1 Homo sapiens IC50 = 6380.0 nM PMID[485673]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 > 10000.0 nM PMID[485673]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 > 10000.0 nM PMID[485673]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 > 10000.0 nM PMID[485673]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 10000.0 nM PMID[485673]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens EC50 = 13800.0 nM PMID[485673]
NPT317 Uncleic Acid Nucleic Acid Delta Tm = 0.5 degrees C PMID[485662]
NPT317 Uncleic Acid Nucleic Acid Delta Tm = 1.0 degrees C PMID[485662]
NPT27 Others Unspecified O2 production = -5.0 % PMID[485662]
NPT27 Others Unspecified LC50 > 100000.0 nM PMID[485662]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 84.0 % PMID[485663]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 30.4 % PMID[485663]
NPT2 Others Unspecified Activity = 12.1 % PMID[485664]
NPT2 Others Unspecified Activity = 57.4 % PMID[485664]
NPT2 Others Unspecified Activity = 81.5 % PMID[485664]
NPT2 Others Unspecified Activity = 100.0 % PMID[485664]
NPT2 Others Unspecified IC50 = 486.0 molar ratio PMID[485664]
NPT2 Others Unspecified Ratio = 1.4 n.a. PMID[485664]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 10417.9 nM PMID[485665]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 > 500000.0 nM PMID[485667]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Inhibition = 12.8 % PMID[485667]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 84.51 % PMID[485670]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 29.02 % PMID[485670]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 99800.0 nM PMID[485671]
NPT2 Others Unspecified IC50 = 9400.0 nM PMID[485671]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 1.0 ug.mL-1 PMID[485671]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 1.0 ug.mL-1 PMID[485671]
NPT19 Organism Escherichia coli Escherichia coli MIC > 1.0 ug.mL-1 PMID[485671]
NPT2526 Organism Rhizomucor miehei Rhizomucor miehei MIC > 1.0 ug.mL-1 PMID[485671]
NPT20 Organism Candida albicans Candida albicans MIC > 1.0 ug.mL-1 PMID[485671]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC > 1.0 ug.mL-1 PMID[485671]
NPT2527 Organism Pythium ultimum Pythium ultimum MIC > 1.0 ug.mL-1 PMID[485671]
NPT529 Organism Rhizoctonia solani Rhizoctonia solani MIC > 1.0 ug.mL-1 PMID[485671]
NPT2 Others Unspecified Ratio IC50 = 319.0 n.a. PMID[485673]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[485674]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[485674]

☑ 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 NPC234536 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 NPC78612
0.9935 High Similarity NPC179464
0.9808 High Similarity NPC67450
0.9808 High Similarity NPC193881
0.9808 High Similarity NPC155264
0.9808 High Similarity NPC210460
0.9675 High Similarity NPC33320
0.9623 High Similarity NPC144288
0.9613 High Similarity NPC243509
0.9551 High Similarity NPC264293
0.9551 High Similarity NPC216092
0.95 High Similarity NPC281835
0.9444 High Similarity NPC53917
0.9444 High Similarity NPC224165
0.9387 High Similarity NPC107244
0.9383 High Similarity NPC233956
0.9371 High Similarity NPC179015
0.9371 High Similarity NPC173149
0.9161 High Similarity NPC98028
0.915 High Similarity NPC74539
0.915 High Similarity NPC304443
0.9146 High Similarity NPC72455
0.9141 High Similarity NPC51404
0.9068 High Similarity NPC15819
0.9068 High Similarity NPC65846
0.9032 High Similarity NPC88445
0.8987 High Similarity NPC278010
0.8987 High Similarity NPC250769
0.8987 High Similarity NPC295608
0.8974 High Similarity NPC191104
0.8924 High Similarity NPC186507
0.8916 High Similarity NPC62640
0.8896 High Similarity NPC246903
0.8868 High Similarity NPC122623
0.8868 High Similarity NPC34725
0.8868 High Similarity NPC276059
0.8868 High Similarity NPC241774
0.8855 High Similarity NPC475964
0.882 High Similarity NPC250076
0.8812 High Similarity NPC257277
0.8805 High Similarity NPC131725
0.878 High Similarity NPC187923
0.8779 High Similarity NPC73703
0.8774 High Similarity NPC208584
0.8773 High Similarity NPC238995
0.8766 High Similarity NPC313036
0.8766 High Similarity NPC51146
0.8766 High Similarity NPC166858
0.8765 High Similarity NPC95472
0.8765 High Similarity NPC239270
0.8765 High Similarity NPC303210
0.8765 High Similarity NPC169
0.8758 High Similarity NPC19097
0.875 High Similarity NPC233776
0.8735 High Similarity NPC41853
0.8734 High Similarity NPC155882
0.8726 High Similarity NPC266743
0.872 High Similarity NPC1755
0.872 High Similarity NPC263092
0.872 High Similarity NPC59295
0.872 High Similarity NPC39305
0.872 High Similarity NPC1706
0.8718 High Similarity NPC190572
0.8712 High Similarity NPC14822
0.8701 High Similarity NPC27220
0.8688 High Similarity NPC128961
0.8688 High Similarity NPC41719
0.8683 High Similarity NPC190351
0.8679 High Similarity NPC198615
0.8679 High Similarity NPC474170
0.8679 High Similarity NPC474388
0.8679 High Similarity NPC472535
0.8675 High Similarity NPC167479
0.8671 High Similarity NPC69752
0.8667 High Similarity NPC36320
0.8667 High Similarity NPC45449
0.8662 High Similarity NPC117463
0.8659 High Similarity NPC273021
0.8659 High Similarity NPC18284
0.865 High Similarity NPC49009
0.8642 High Similarity NPC269495
0.8642 High Similarity NPC270044
0.8639 High Similarity NPC66804
0.8634 High Similarity NPC471746
0.8625 High Similarity NPC130015
0.8625 High Similarity NPC38361
0.8625 High Similarity NPC166201
0.8616 High Similarity NPC177839
0.8616 High Similarity NPC259058
0.8616 High Similarity NPC29056
0.8616 High Similarity NPC201547
0.8614 High Similarity NPC472895
0.8606 High Similarity NPC132054
0.8599 High Similarity NPC231013
0.8589 High Similarity NPC257914
0.8589 High Similarity NPC104459
0.8589 High Similarity NPC238405
0.8589 High Similarity NPC16935
0.8581 High Similarity NPC254010
0.858 High Similarity NPC180340
0.858 High Similarity NPC45131
0.858 High Similarity NPC248299
0.858 High Similarity NPC65885
0.858 High Similarity NPC19860
0.8571 High Similarity NPC244371
0.8571 High Similarity NPC28042
0.8571 High Similarity NPC262635
0.8571 High Similarity NPC279930
0.8571 High Similarity NPC472408
0.8563 High Similarity NPC247973
0.8563 High Similarity NPC241820
0.8562 High Similarity NPC474663
0.8554 High Similarity NPC280893
0.8553 High Similarity NPC181250
0.8545 High Similarity NPC272722
0.8545 High Similarity NPC302741
0.8545 High Similarity NPC193998
0.8544 High Similarity NPC299923
0.8544 High Similarity NPC205522
0.8538 High Similarity NPC98546
0.8537 High Similarity NPC298093
0.8537 High Similarity NPC131557
0.8521 High Similarity NPC157522
0.8519 High Similarity NPC478238
0.8519 High Similarity NPC284353
0.8509 High Similarity NPC148497
0.8509 High Similarity NPC292460
0.8509 High Similarity NPC153008
0.8503 High Similarity NPC298071
0.8503 High Similarity NPC323137
0.85 High Similarity NPC148423
0.85 High Similarity NPC135303
0.8491 Intermediate Similarity NPC63256
0.8491 Intermediate Similarity NPC10304
0.8491 Intermediate Similarity NPC183236
0.8485 Intermediate Similarity NPC188486
0.8481 Intermediate Similarity NPC120924
0.8481 Intermediate Similarity NPC215932
0.8481 Intermediate Similarity NPC14958
0.8481 Intermediate Similarity NPC106461
0.8481 Intermediate Similarity NPC195919
0.8481 Intermediate Similarity NPC40818
0.8481 Intermediate Similarity NPC216314
0.8481 Intermediate Similarity NPC310259
0.8481 Intermediate Similarity NPC110639
0.848 Intermediate Similarity NPC164384
0.848 Intermediate Similarity NPC8127
0.848 Intermediate Similarity NPC49667
0.8476 Intermediate Similarity NPC15764
0.8476 Intermediate Similarity NPC195832
0.8476 Intermediate Similarity NPC196879
0.8471 Intermediate Similarity NPC261471
0.8471 Intermediate Similarity NPC182842
0.8471 Intermediate Similarity NPC277510
0.8471 Intermediate Similarity NPC310794
0.8466 Intermediate Similarity NPC472461
0.8462 Intermediate Similarity NPC476641
0.8462 Intermediate Similarity NPC131866
0.8457 Intermediate Similarity NPC478213
0.8447 Intermediate Similarity NPC279061
0.8447 Intermediate Similarity NPC473732
0.8443 Intermediate Similarity NPC279768
0.8443 Intermediate Similarity NPC38914
0.8443 Intermediate Similarity NPC475369
0.8438 Intermediate Similarity NPC238366
0.8438 Intermediate Similarity NPC474648
0.8434 Intermediate Similarity NPC108767
0.8434 Intermediate Similarity NPC81679
0.8434 Intermediate Similarity NPC312056
0.8434 Intermediate Similarity NPC84515
0.843 Intermediate Similarity NPC297807
0.8428 Intermediate Similarity NPC85233
0.8428 Intermediate Similarity NPC198427
0.8424 Intermediate Similarity NPC477164
0.8424 Intermediate Similarity NPC139876
0.8424 Intermediate Similarity NPC246478
0.8421 Intermediate Similarity NPC289244
0.8421 Intermediate Similarity NPC290304
0.8421 Intermediate Similarity NPC236327
0.8421 Intermediate Similarity NPC287243
0.8418 Intermediate Similarity NPC165512
0.8418 Intermediate Similarity NPC136278
0.8418 Intermediate Similarity NPC471590
0.8418 Intermediate Similarity NPC60848
0.8415 Intermediate Similarity NPC258644
0.8415 Intermediate Similarity NPC476981
0.8415 Intermediate Similarity NPC310206
0.8412 Intermediate Similarity NPC230619
0.8412 Intermediate Similarity NPC54098
0.8405 Intermediate Similarity NPC32557
0.8405 Intermediate Similarity NPC189960
0.8402 Intermediate Similarity NPC152477
0.8402 Intermediate Similarity NPC242395
0.8402 Intermediate Similarity NPC280493
0.8402 Intermediate Similarity NPC211309
0.8397 Intermediate Similarity NPC470856
0.8395 Intermediate Similarity NPC40033
0.8395 Intermediate Similarity NPC134677
0.8395 Intermediate Similarity NPC52623
0.8395 Intermediate Similarity NPC60211

  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 NPC234536 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
0.9675 High Similarity NPD919 Approved
0.9551 High Similarity NPD1247 Approved
0.915 High Similarity NPD920 Approved
0.8896 High Similarity NPD642 Clinical (unspecified phase)
0.8766 High Similarity NPD643 Clinical (unspecified phase)
0.8571 High Similarity NPD1243 Approved
0.8537 High Similarity NPD5494 Approved
0.8519 High Similarity NPD3817 Phase 2
0.8354 Intermediate Similarity NPD3882 Suspended
0.8274 Intermediate Similarity NPD3926 Phase 2
0.8171 Intermediate Similarity NPD6801 Discontinued
0.8125 Intermediate Similarity NPD6799 Approved
0.8121 Intermediate Similarity NPD2801 Approved
0.8121 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7977 Intermediate Similarity NPD5844 Phase 1
0.7976 Intermediate Similarity NPD7075 Discontinued
0.7964 Intermediate Similarity NPD5402 Approved
0.7952 Intermediate Similarity NPD1934 Approved
0.7939 Intermediate Similarity NPD6599 Discontinued
0.7919 Intermediate Similarity NPD3818 Discontinued
0.7914 Intermediate Similarity NPD1512 Approved
0.7904 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD6559 Discontinued
0.7799 Intermediate Similarity NPD2796 Approved
0.7798 Intermediate Similarity NPD7819 Suspended
0.7791 Intermediate Similarity NPD1511 Approved
0.7791 Intermediate Similarity NPD6232 Discontinued
0.7759 Intermediate Similarity NPD7473 Discontinued
0.7758 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD6166 Phase 2
0.7701 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD1465 Phase 2
0.7661 Intermediate Similarity NPD3749 Approved
0.7658 Intermediate Similarity NPD447 Suspended
0.7636 Intermediate Similarity NPD5401 Approved
0.7602 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7598 Intermediate Similarity NPD7808 Phase 3
0.7584 Intermediate Similarity NPD6797 Phase 2
0.7574 Intermediate Similarity NPD7411 Suspended
0.7545 Intermediate Similarity NPD5403 Approved
0.7542 Intermediate Similarity NPD7251 Discontinued
0.753 Intermediate Similarity NPD2532 Approved
0.753 Intermediate Similarity NPD2533 Approved
0.753 Intermediate Similarity NPD2534 Approved
0.7516 Intermediate Similarity NPD1510 Phase 2
0.7515 Intermediate Similarity NPD4380 Phase 2
0.7485 Intermediate Similarity NPD1549 Phase 2
0.7485 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7472 Intermediate Similarity NPD7054 Approved
0.7472 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7469 Intermediate Similarity NPD2935 Discontinued
0.7469 Intermediate Similarity NPD1551 Phase 2
0.7439 Intermediate Similarity NPD2800 Approved
0.7432 Intermediate Similarity NPD8434 Phase 2
0.743 Intermediate Similarity NPD7472 Approved
0.743 Intermediate Similarity NPD7074 Phase 3
0.7423 Intermediate Similarity NPD1471 Phase 3
0.7423 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD3748 Approved
0.7389 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD1240 Approved
0.7356 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD1933 Approved
0.7329 Intermediate Similarity NPD230 Phase 1
0.7321 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2403 Approved
0.7299 Intermediate Similarity NPD7768 Phase 2
0.7284 Intermediate Similarity NPD1607 Approved
0.7258 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD3226 Approved
0.725 Intermediate Similarity NPD2313 Discontinued
0.7247 Intermediate Similarity NPD5242 Approved
0.7233 Intermediate Similarity NPD6832 Phase 2
0.7232 Intermediate Similarity NPD6959 Discontinued
0.7229 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD2344 Approved
0.7195 Intermediate Similarity NPD2799 Discontinued
0.7186 Intermediate Similarity NPD3750 Approved
0.7186 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD7286 Phase 2
0.7181 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD943 Approved
0.7143 Intermediate Similarity NPD5353 Approved
0.7143 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD7199 Phase 2
0.7127 Intermediate Similarity NPD3751 Discontinued
0.7108 Intermediate Similarity NPD2346 Discontinued
0.7107 Intermediate Similarity NPD1019 Discontinued
0.7104 Intermediate Similarity NPD5953 Discontinued
0.7097 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD1653 Approved
0.7069 Intermediate Similarity NPD6386 Approved
0.7069 Intermediate Similarity NPD6385 Approved
0.7059 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD2309 Approved
0.7037 Intermediate Similarity NPD1296 Phase 2
0.7033 Intermediate Similarity NPD2163 Approved
0.7029 Intermediate Similarity NPD37 Approved
0.7017 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD4967 Phase 2
0.7006 Intermediate Similarity NPD4965 Approved
0.7006 Intermediate Similarity NPD4966 Approved
0.7 Intermediate Similarity NPD5710 Approved
0.7 Intermediate Similarity NPD7229 Phase 3
0.7 Intermediate Similarity NPD6808 Phase 2
0.7 Intermediate Similarity NPD3787 Discontinued
0.7 Intermediate Similarity NPD5711 Approved
0.6988 Remote Similarity NPD651 Clinical (unspecified phase)
0.6982 Remote Similarity NPD4628 Phase 3
0.6977 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6962 Remote Similarity NPD9717 Approved
0.6957 Remote Similarity NPD9494 Approved
0.6943 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6941 Remote Similarity NPD6190 Approved
0.6941 Remote Similarity NPD3887 Approved
0.6937 Remote Similarity NPD1203 Approved
0.6933 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6927 Remote Similarity NPD6234 Discontinued
0.6923 Remote Similarity NPD4107 Approved
0.6919 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6919 Remote Similarity NPD3146 Approved
0.6905 Remote Similarity NPD2353 Approved
0.6905 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6899 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6888 Remote Similarity NPD4482 Phase 3
0.6879 Remote Similarity NPD17 Approved
0.6848 Remote Similarity NPD4307 Phase 2
0.6845 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6837 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6836 Remote Similarity NPD6280 Approved
0.6836 Remote Similarity NPD6279 Approved
0.6832 Remote Similarity NPD3266 Approved
0.6832 Remote Similarity NPD3267 Approved
0.6829 Remote Similarity NPD411 Approved
0.6824 Remote Similarity NPD2654 Approved
0.6818 Remote Similarity NPD7435 Discontinued
0.6807 Remote Similarity NPD6355 Discontinued
0.6806 Remote Similarity NPD4287 Approved
0.6792 Remote Similarity NPD422 Phase 1
0.6788 Remote Similarity NPD6233 Phase 2
0.6786 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6774 Remote Similarity NPD1729 Discontinued
0.6766 Remote Similarity NPD6651 Approved
0.675 Remote Similarity NPD1608 Approved
0.6747 Remote Similarity NPD1613 Approved
0.6747 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6744 Remote Similarity NPD2354 Approved
0.6727 Remote Similarity NPD6798 Discontinued
0.6709 Remote Similarity NPD9268 Approved
0.6707 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6707 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6704 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6702 Remote Similarity NPD8150 Discontinued
0.6702 Remote Similarity NPD6764 Approved
0.6702 Remote Similarity NPD6765 Approved
0.6699 Remote Similarity NPD7907 Approved
0.6687 Remote Similarity NPD1611 Approved
0.6686 Remote Similarity NPD4308 Phase 3
0.6686 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6686 Remote Similarity NPD7033 Discontinued
0.6686 Remote Similarity NPD5049 Phase 3
0.6685 Remote Similarity NPD5889 Approved
0.6685 Remote Similarity NPD5890 Approved
0.6683 Remote Similarity NPD5005 Approved
0.6683 Remote Similarity NPD5006 Approved
0.6667 Remote Similarity NPD6777 Approved
0.6667 Remote Similarity NPD6781 Approved
0.6667 Remote Similarity NPD6780 Approved
0.6667 Remote Similarity NPD6779 Approved
0.6667 Remote Similarity NPD7228 Approved
0.6667 Remote Similarity NPD8127 Discontinued
0.6667 Remote Similarity NPD6782 Approved
0.6667 Remote Similarity NPD6776 Approved
0.6667 Remote Similarity NPD6778 Approved
0.6667 Remote Similarity NPD7549 Discontinued
0.6647 Remote Similarity NPD4060 Phase 1
0.6646 Remote Similarity NPD9269 Phase 2
0.6646 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6645 Remote Similarity NPD1241 Discontinued
0.6632 Remote Similarity NPD8312 Approved
0.6632 Remote Similarity NPD8313 Approved
0.663 Remote Similarity NPD5019 Clinical (unspecified phase)
0.6629 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6628 Remote Similarity NPD1652 Phase 2
0.6627 Remote Similarity NPD3268 Approved
0.6618 Remote Similarity NPD7874 Approved
0.6618 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6616 Remote Similarity NPD8285 Discontinued
0.6614 Remote Similarity NPD7685 Pre-registration

  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