Molecular Weight:   | 578.14 |
Volume:   | 549.942 |
LogP:   | 2.138 |
LogD:   | 1.342 |
LogS:   | -4.065 |
# Rotatable Bonds:   | 3 |
TPSA:   | 220.76 |
# H-Bond Aceptor:   | 12 |
# H-Bond Donor:   | 10 |
# Rings:   | 6 |
# Heavy Atoms:   | 12 |
QED Drug-Likeness Score:   | 0.159 |
Synthetic Accessibility Score:   | 4.527 |
Fsp3:   | 0.2 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.864 |
MDCK Permeability:   | 4.163071480434155e-06 |
Pgp-inhibitor:   | 0.042 |
Pgp-substrate:   | 0.006 |
Human Intestinal Absorption (HIA):   | 0.952 |
20% Bioavailability (F20%):   | 1.0 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.004 |
Plasma Protein Binding (PPB):   | 88.90465545654297% |
Volume Distribution (VD):   | 0.508 |
Pgp-substrate:   | 10.04664134979248% |
CYP1A2-inhibitor:   | 0.035 |
CYP1A2-substrate:   | 0.105 |
CYP2C19-inhibitor:   | 0.023 |
CYP2C19-substrate:   | 0.045 |
CYP2C9-inhibitor:   | 0.639 |
CYP2C9-substrate:   | 0.754 |
CYP2D6-inhibitor:   | 0.003 |
CYP2D6-substrate:   | 0.216 |
CYP3A4-inhibitor:   | 0.079 |
CYP3A4-substrate:   | 0.275 |
Clearance (CL):   | 12.344 |
Half-life (T1/2):   | 0.802 |
hERG Blockers:   | 0.038 |
Human Hepatotoxicity (H-HT):   | 0.126 |
Drug-inuced Liver Injury (DILI):   | 0.593 |
AMES Toxicity:   | 0.395 |
Rat Oral Acute Toxicity:   | 0.338 |
Maximum Recommended Daily Dose:   | 0.191 |
Skin Sensitization:   | 0.967 |
Carcinogencity:   | 0.053 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.917 |
Respiratory Toxicity:   | 0.017 |
Natural Product ID:   | NPC263940 |
Common Name*:   | Catechin-(4Alpha->6)-Catechin |
IUPAC Name:   | (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
Synonyms:   | |
Standard InCHIKey:   | GMISZFQPFDAPGI-ZBRHZRBFSA-N |
Standard InCHI:   | InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 |
SMILES:   | Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL502984 |
PubChem CID:   |
474540 |
Chemical Classification**:   |
|
*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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | Nigeria(latitude 80°N and longitude 4°E) | 2005; 2006 | DOI[10.1002/ejlt.201000080] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11306-010-0259-y] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11306-014-0638-x] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11746-997-0093-1] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.bse.2004.02.008] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.phytol.2008.07.007] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1039/C39730000707] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seeds | Plovdiv, Plovdiv region in South Bulgaria | DOI[10.1051/CTV/20163101031] | |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1080/01496395.2011.635623] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11170689] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11312782] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11312782] |
NPO15659 | Zanthoxylum tetraspermum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11324918] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11408943] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11473412] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[12105962] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14600382] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15497936] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[15730255] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15730255] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | stem bark | Veikabu bridge along the Hiritano highway 40 km from Port Moresby, Papua New Guinea | 1998-FEB |
PMID[16038553] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16724861] |
NPO26211 | Knightia excelsa | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17315967] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18491868] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete | 2007 |
PMID[19256538] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19863101] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO26507 | Galenia africana | Species | Aizoaceae | Eukaryota | leaf | n.a. | n.a. |
PMID[20035557] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20121250] |
NPO26654 | Penicillium citreonigrum | Species | Aspergillaceae | Eukaryota | n.a. | atlantic-forest-soil | n.a. |
PMID[20450206] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20826702] |
NPO4181 | Pseudoalteromonas luteoviolacea | Species | Pseudoalteromonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20973551] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21302965] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21800857] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | Hainan soft coral | n.a. |
PMID[23357636] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23759170] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stalks | n.a. | n.a. |
PMID[24521157] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25611131] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[25894905] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26566007] |
NPO26451 | Ophiocoma scolopendrina | Species | Ophiocomidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27684202] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28358502] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seeds | Benedictine Pannonhalma Archabbey, Hungary |
PMID[29803478] |
|
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31433178] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[464561] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7288445] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7513747] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7561895] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Roots | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16857 | Hypericum laricifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26699 | Leonurus glaucescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26349 | Frullania tamarisci | Species | Frullaniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25972 | Eupolyphaga sinensis | Species | Corydiidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26349 | Frullania tamarisci | Species | Frullaniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26406 | Saussurea carthamoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26161 | Globba malaccensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21724 | Sabina sargentii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17786 | Marrubium anisodon | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25792 | Delphinium andersoni | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17544 | Acacia adunca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14395 | Lysimachia mauritiana | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2898 | Quercus sessiliflora | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17472 | Drechslera avenae | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15552 | Anacystis montana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26900 | Vallota purpurea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26624 | Ilex amara | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17169 | Adiantum lunulatum | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26451 | Ophiocoma scolopendrina | Species | Ophiocomidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17702 | Astragalus sempervirens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25949 | Streptomyces griseovariabilis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25972 | Eupolyphaga sinensis | Species | Corydiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4181 | Pseudoalteromonas luteoviolacea | Species | Pseudoalteromonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17942 | Wikstroemia retusa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16857 | Hypericum laricifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26184 | Diphasia angolensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7562 | Premna odorata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26023 | Angelica tarokoensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26374 | Alangium premnifolium | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11538 | Salvia syriaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3964 | Calostephane divaricata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14859 | Bishovia boliviensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15659 | Zanthoxylum tetraspermum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26950 | Maba buxifolia | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25995 | Laurencia distichophylla | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4325 | Blastochloris viridis | Species | Hyphomicrobiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16611 | Alstonia spathulata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17242 | Laurencia spectabilis | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15467 | Hedysarum connatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25923 | Vismia jefensis | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16731 | Phoebe pittieri | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13407 | Goniothalamus malayanus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26507 | Galenia africana | Species | Aizoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17865 | Amathia pinnata | Species | Vesiculariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26052 | Swertia delavayi | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16089 | Dumortiera hirsuta | Species | Dumortieraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26584 | Gnidia lamprantha | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26654 | Penicillium citreonigrum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26319 | Solanum acaule | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26607 | Colobocentrotus atratus | Species | Echinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8506 | Cotyledon secunda | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25739 | Erysimum odoratum | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16493 | Nasutitermes ephratae | Species | Termitoidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15227 | Helipterum roseum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26211 | Knightia excelsa | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17400 | Peltostigma guatemalense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26806 | Nidula candida | Species | Nidulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2507 | Rumex maritimus | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26287 | Spodoptera eridania | Species | 0ctuidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10989 | Annona cornifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6881 | Caragana aurantiaca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18022 | Naucleopsis ternstroemiiflora | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7447 | Nemalion vermiculare | Species | Liagoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10417 | Ipomoea digitata | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15803 | Artemisia assoana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26699 | Leonurus glaucescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17633 | Viguiera incana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25896 | Bragantia wallichii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12703 | Eucalyptus melliodora | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26561 | Micromeria pineolens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16369 | Lepisorus ussuriensis | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | 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].
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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT25 | Cell Line | MT4 | Homo sapiens | CC50 | = | 141.2 | ug.mL-1 | PMID[456529] |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT19 | Organism | Escherichia coli | Escherichia coli | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT1398 | Organism | Salmonella paratyphi | Salmonella enterica subsp. enterica serovar Paratyphi A | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT1398 | Organism | Salmonella paratyphi | Salmonella enterica subsp. enterica serovar Paratyphi A | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT1033 | Organism | Enterobacter cloacae | Enterobacter cloacae | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT1033 | Organism | Enterobacter cloacae | Enterobacter cloacae | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT1176 | Organism | Mycobacterium fortuitum | Mycobacterium fortuitum | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT1176 | Organism | Mycobacterium fortuitum | Mycobacterium fortuitum | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | > | 100.0 | ug.mL-1 | PMID[456529] |
NPT20 | Organism | Candida albicans | Candida albicans | MBC | > | 100.0 | ug ml-1 | PMID[456529] |
NPT1228 | Organism | Streptococcus pyogenes | Streptococcus pyogenes | MIC | = | 100.0 | ug.mL-1 | PMID[456529] |
NPT1228 | Organism | Streptococcus pyogenes | Streptococcus pyogenes | MBC | = | 100.0 | ug ml-1 | PMID[456529] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | = | 5.0 | n.a. | PMID[456529] | |
NPT1114 | Organism | Human immunodeficiency virus | Human immunodeficiency virus | IC50 | = | 29.9 | ug.mL-1 | PMID[456529] |
NPT610 | Others | Molecular identity unknown | IC50 | = | 18500.0 | nM | PMID[456529] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 27300.0 | nM | PMID[456529] |
☑ 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.
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 NPC263940 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 | NPC82917 |
1.0 | High Similarity | NPC18185 |
1.0 | High Similarity | NPC108811 |
1.0 | High Similarity | NPC262911 |
1.0 | High Similarity | NPC58190 |
1.0 | High Similarity | NPC170103 |
1.0 | High Similarity | NPC204770 |
1.0 | High Similarity | NPC294558 |
1.0 | High Similarity | NPC70409 |
1.0 | High Similarity | NPC202742 |
1.0 | High Similarity | NPC236202 |
0.9928 | High Similarity | NPC96576 |
0.9858 | High Similarity | NPC211561 |
0.9787 | High Similarity | NPC20757 |
0.9787 | High Similarity | NPC227516 |
0.9653 | High Similarity | NPC226809 |
0.9653 | High Similarity | NPC226108 |
0.9653 | High Similarity | NPC279406 |
0.9653 | High Similarity | NPC272552 |
0.9653 | High Similarity | NPC469944 |
0.9653 | High Similarity | NPC134911 |
0.9653 | High Similarity | NPC46283 |
0.9653 | High Similarity | NPC322899 |
0.9653 | High Similarity | NPC44192 |
0.965 | High Similarity | NPC477612 |
0.9643 | High Similarity | NPC171932 |
0.9643 | High Similarity | NPC28440 |
0.9586 | High Similarity | NPC20050 |
0.9586 | High Similarity | NPC224161 |
0.9586 | High Similarity | NPC306267 |
0.9568 | High Similarity | NPC100482 |
0.9568 | High Similarity | NPC178054 |
0.9568 | High Similarity | NPC277331 |
0.9521 | High Similarity | NPC46335 |
0.9357 | High Similarity | NPC262189 |
0.9329 | High Similarity | NPC4809 |
0.9329 | High Similarity | NPC73517 |
0.9329 | High Similarity | NPC147743 |
0.9267 | High Similarity | NPC212614 |
0.9267 | High Similarity | NPC86630 |
0.9267 | High Similarity | NPC471404 |
0.9267 | High Similarity | NPC205613 |
0.9267 | High Similarity | NPC185231 |
0.9267 | High Similarity | NPC106601 |
0.9267 | High Similarity | NPC159526 |
0.9267 | High Similarity | NPC151474 |
0.9241 | High Similarity | NPC281549 |
0.9236 | High Similarity | NPC248053 |
0.9236 | High Similarity | NPC155564 |
0.9236 | High Similarity | NPC260397 |
0.9236 | High Similarity | NPC102280 |
0.9231 | High Similarity | NPC475492 |
0.9231 | High Similarity | NPC15659 |
0.9231 | High Similarity | NPC304894 |
0.9231 | High Similarity | NPC473108 |
0.922 | High Similarity | NPC22317 |
0.9214 | High Similarity | NPC474390 |
0.9178 | High Similarity | NPC321657 |
0.9178 | High Similarity | NPC318373 |
0.9161 | High Similarity | NPC173203 |
0.9161 | High Similarity | NPC163508 |
0.9149 | High Similarity | NPC70682 |
0.9149 | High Similarity | NPC260741 |
0.9143 | High Similarity | NPC470802 |
0.9128 | High Similarity | NPC157333 |
0.911 | High Similarity | NPC329836 |
0.9091 | High Similarity | NPC204347 |
0.9091 | High Similarity | NPC475891 |
0.9091 | High Similarity | NPC2613 |
0.9091 | High Similarity | NPC59841 |
0.9085 | High Similarity | NPC20520 |
0.9085 | High Similarity | NPC12326 |
0.9085 | High Similarity | NPC266197 |
0.9085 | High Similarity | NPC291101 |
0.9085 | High Similarity | NPC61783 |
0.9078 | High Similarity | NPC211549 |
0.9071 | High Similarity | NPC164787 |
0.9071 | High Similarity | NPC473413 |
0.9054 | High Similarity | NPC324517 |
0.9054 | High Similarity | NPC329343 |
0.9054 | High Similarity | NPC321972 |
0.9048 | High Similarity | NPC476969 |
0.9041 | High Similarity | NPC474397 |
0.9041 | High Similarity | NPC101376 |
0.9034 | High Similarity | NPC181615 |
0.9021 | High Similarity | NPC263261 |
0.9021 | High Similarity | NPC471389 |
0.9021 | High Similarity | NPC35216 |
0.9021 | High Similarity | NPC87725 |
0.9014 | High Similarity | NPC22517 |
0.9014 | High Similarity | NPC32630 |
0.9013 | High Similarity | NPC166456 |
0.9013 | High Similarity | NPC94220 |
0.9013 | High Similarity | NPC98083 |
0.9013 | High Similarity | NPC24339 |
0.9013 | High Similarity | NPC7543 |
0.9007 | High Similarity | NPC269091 |
0.9007 | High Similarity | NPC265433 |
0.9007 | High Similarity | NPC270456 |
0.9007 | High Similarity | NPC306441 |
0.9007 | High Similarity | NPC248727 |
0.9007 | High Similarity | NPC16435 |
0.9007 | High Similarity | NPC162659 |
0.9007 | High Similarity | NPC302701 |
0.9 | High Similarity | NPC8712 |
0.9 | High Similarity | NPC256307 |
0.9 | High Similarity | NPC66840 |
0.8993 | High Similarity | NPC61477 |
0.8993 | High Similarity | NPC126029 |
0.8993 | High Similarity | NPC476391 |
0.8993 | High Similarity | NPC325860 |
0.8993 | High Similarity | NPC15658 |
0.8993 | High Similarity | NPC219876 |
0.8993 | High Similarity | NPC78770 |
0.8993 | High Similarity | NPC185604 |
0.8993 | High Similarity | NPC59692 |
0.8993 | High Similarity | NPC261619 |
0.898 | High Similarity | NPC473876 |
0.8973 | High Similarity | NPC215678 |
0.8973 | High Similarity | NPC324492 |
0.8973 | High Similarity | NPC274454 |
0.8973 | High Similarity | NPC150714 |
0.8973 | High Similarity | NPC317053 |
0.8973 | High Similarity | NPC95652 |
0.8966 | High Similarity | NPC168579 |
0.8966 | High Similarity | NPC45257 |
0.8966 | High Similarity | NPC93323 |
0.8966 | High Similarity | NPC138227 |
0.8966 | High Similarity | NPC76176 |
0.8966 | High Similarity | NPC12641 |
0.8966 | High Similarity | NPC280092 |
0.8966 | High Similarity | NPC469313 |
0.8954 | High Similarity | NPC1253 |
0.8954 | High Similarity | NPC100936 |
0.8951 | High Similarity | NPC184797 |
0.8951 | High Similarity | NPC259519 |
0.8951 | High Similarity | NPC309124 |
0.8947 | High Similarity | NPC470827 |
0.8944 | High Similarity | NPC470308 |
0.8944 | High Similarity | NPC470307 |
0.894 | High Similarity | NPC202104 |
0.8936 | High Similarity | NPC234333 |
0.8936 | High Similarity | NPC112939 |
0.8936 | High Similarity | NPC61946 |
0.8936 | High Similarity | NPC151224 |
0.8936 | High Similarity | NPC94750 |
0.8936 | High Similarity | NPC121812 |
0.8936 | High Similarity | NPC260898 |
0.8936 | High Similarity | NPC125579 |
0.8936 | High Similarity | NPC112246 |
0.8936 | High Similarity | NPC47398 |
0.8936 | High Similarity | NPC470356 |
0.8936 | High Similarity | NPC474206 |
0.8929 | High Similarity | NPC11060 |
0.8926 | High Similarity | NPC2745 |
0.8926 | High Similarity | NPC259707 |
0.8926 | High Similarity | NPC471403 |
0.8921 | High Similarity | NPC220825 |
0.8921 | High Similarity | NPC42760 |
0.8921 | High Similarity | NPC268266 |
0.8921 | High Similarity | NPC268342 |
0.8919 | High Similarity | NPC470098 |
0.8919 | High Similarity | NPC473266 |
0.8919 | High Similarity | NPC470826 |
0.8912 | High Similarity | NPC15538 |
0.8912 | High Similarity | NPC320970 |
0.8912 | High Similarity | NPC21776 |
0.8912 | High Similarity | NPC328567 |
0.8912 | High Similarity | NPC320671 |
0.8912 | High Similarity | NPC473480 |
0.8912 | High Similarity | NPC153182 |
0.8912 | High Similarity | NPC16269 |
0.8912 | High Similarity | NPC174251 |
0.8912 | High Similarity | NPC327412 |
0.891 | High Similarity | NPC9309 |
0.8897 | High Similarity | NPC47633 |
0.8897 | High Similarity | NPC37793 |
0.8897 | High Similarity | NPC102044 |
0.8897 | High Similarity | NPC85264 |
0.8896 | High Similarity | NPC124747 |
0.8896 | High Similarity | NPC109061 |
0.8896 | High Similarity | NPC155754 |
0.8889 | High Similarity | NPC265075 |
0.8889 | High Similarity | NPC470828 |
0.8882 | High Similarity | NPC165483 |
0.8881 | High Similarity | NPC475836 |
0.8881 | High Similarity | NPC232164 |
0.8881 | High Similarity | NPC127218 |
0.8881 | High Similarity | NPC473739 |
0.8881 | High Similarity | NPC319647 |
0.8881 | High Similarity | NPC245207 |
0.8881 | High Similarity | NPC236306 |
0.8881 | High Similarity | NPC471388 |
0.8881 | High Similarity | NPC25966 |
0.8873 | High Similarity | NPC227503 |
0.8873 | High Similarity | NPC474639 |
0.8873 | High Similarity | NPC230734 |
0.8873 | High Similarity | NPC471522 |
0.8873 | High Similarity | NPC234952 |
0.8867 | High Similarity | NPC157783 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC263940 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 |
---|---|---|---|
0.8993 | High Similarity | NPD1612 | Clinical (unspecified phase) |
0.8993 | High Similarity | NPD1613 | Approved |
0.8714 | High Similarity | NPD4907 | Clinical (unspecified phase) |
0.8705 | High Similarity | NPD1529 | Clinical (unspecified phase) |
0.8633 | High Similarity | NPD1530 | Clinical (unspecified phase) |
0.8571 | High Similarity | NPD4908 | Phase 1 |
0.8511 | High Similarity | NPD3027 | Phase 3 |
0.8261 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8261 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8261 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8201 | Intermediate Similarity | NPD1610 | Phase 2 |
0.8165 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8121 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8038 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7986 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7939 | Intermediate Similarity | NPD7228 | Approved |
0.7925 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7895 | Intermediate Similarity | NPD6674 | Discontinued |
0.7877 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7862 | Intermediate Similarity | NPD1934 | Approved |
0.7853 | Intermediate Similarity | NPD6959 | Discontinued |
0.7844 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7834 | Intermediate Similarity | NPD1653 | Approved |
0.7823 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7786 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7784 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7784 | Intermediate Similarity | NPD7054 | Approved |
0.7778 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7738 | Intermediate Similarity | NPD7472 | Approved |
0.7736 | Intermediate Similarity | NPD4380 | Phase 2 |
0.773 | Intermediate Similarity | NPD6234 | Discontinued |
0.7708 | Intermediate Similarity | NPD4749 | Approved |
0.7692 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7654 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD7251 | Discontinued |
0.764 | Intermediate Similarity | NPD37 | Approved |
0.7636 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7616 | Intermediate Similarity | NPD8053 | Approved |
0.7616 | Intermediate Similarity | NPD8054 | Approved |
0.7607 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7607 | Intermediate Similarity | NPD4965 | Approved |
0.7607 | Intermediate Similarity | NPD4966 | Approved |
0.76 | Intermediate Similarity | NPD4060 | Phase 1 |
0.758 | Intermediate Similarity | NPD7212 | Phase 2 |
0.758 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7576 | Intermediate Similarity | NPD5494 | Approved |
0.755 | Intermediate Similarity | NPD5124 | Phase 1 |
0.755 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD7266 | Discontinued |
0.7532 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7515 | Intermediate Similarity | NPD3818 | Discontinued |
0.75 | Intermediate Similarity | NPD7808 | Phase 3 |
0.75 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7485 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7485 | Intermediate Similarity | NPD2801 | Approved |
0.7483 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD3620 | Phase 2 |
0.7471 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD1511 | Approved |
0.7457 | Intermediate Similarity | NPD8312 | Approved |
0.7457 | Intermediate Similarity | NPD8313 | Approved |
0.7455 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.7451 | Intermediate Similarity | NPD4537 | Clinical (unspecified phase) |
0.7451 | Intermediate Similarity | NPD4538 | Approved |
0.7451 | Intermediate Similarity | NPD4536 | Approved |
0.7448 | Intermediate Similarity | NPD1091 | Approved |
0.7442 | Intermediate Similarity | NPD7240 | Approved |
0.744 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD8651 | Approved |
0.7403 | Intermediate Similarity | NPD5960 | Phase 3 |
0.7403 | Intermediate Similarity | NPD5588 | Approved |
0.7399 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7399 | Intermediate Similarity | NPD7549 | Discontinued |
0.7396 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7394 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7381 | Intermediate Similarity | NPD6232 | Discontinued |
0.7381 | Intermediate Similarity | NPD3787 | Discontinued |
0.7375 | Intermediate Similarity | NPD1512 | Approved |
0.7353 | Intermediate Similarity | NPD7473 | Discontinued |
0.7349 | Intermediate Similarity | NPD7075 | Discontinued |
0.7347 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7347 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7341 | Intermediate Similarity | NPD6559 | Discontinued |
0.7338 | Intermediate Similarity | NPD7097 | Phase 1 |
0.7315 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7308 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7305 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7289 | Intermediate Similarity | NPD3882 | Suspended |
0.7279 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7267 | Intermediate Similarity | NPD8156 | Discontinued |
0.7256 | Intermediate Similarity | NPD7411 | Suspended |
0.7232 | Intermediate Similarity | NPD4663 | Approved |
0.723 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7229 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7215 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7209 | Intermediate Similarity | NPD8099 | Discontinued |
0.7209 | Intermediate Similarity | NPD8251 | Approved |
0.7209 | Intermediate Similarity | NPD8252 | Approved |
0.7208 | Intermediate Similarity | NPD5735 | Approved |
0.7205 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7205 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7203 | Intermediate Similarity | NPD7157 | Approved |
0.7197 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7197 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7192 | Intermediate Similarity | NPD5846 | Approved |
0.7192 | Intermediate Similarity | NPD6516 | Phase 2 |
0.7188 | Intermediate Similarity | NPD5058 | Phase 3 |
0.7179 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7179 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.717 | Intermediate Similarity | NPD7466 | Approved |
0.717 | Intermediate Similarity | NPD3892 | Phase 2 |
0.7169 | Intermediate Similarity | NPD7819 | Suspended |
0.7169 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.7163 | Intermediate Similarity | NPD228 | Approved |
0.7159 | Intermediate Similarity | NPD4577 | Approved |
0.7159 | Intermediate Similarity | NPD4578 | Approved |
0.7152 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7152 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7151 | Intermediate Similarity | NPD7680 | Approved |
0.7151 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD3022 | Approved |
0.7143 | Intermediate Similarity | NPD7041 | Phase 2 |
0.7143 | Intermediate Similarity | NPD7975 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD7040 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD3021 | Approved |
0.7134 | Intermediate Similarity | NPD6099 | Approved |
0.7134 | Intermediate Similarity | NPD6100 | Approved |
0.7134 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD5402 | Approved |
0.7125 | Intermediate Similarity | NPD6190 | Approved |
0.7124 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7124 | Intermediate Similarity | NPD6798 | Discontinued |
0.712 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD8127 | Discontinued |
0.7113 | Intermediate Similarity | NPD7843 | Approved |
0.711 | Intermediate Similarity | NPD3751 | Discontinued |
0.7108 | Intermediate Similarity | NPD6801 | Discontinued |
0.7107 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7095 | Intermediate Similarity | NPD7906 | Approved |
0.7093 | Intermediate Similarity | NPD27 | Approved |
0.7093 | Intermediate Similarity | NPD2489 | Approved |
0.7089 | Intermediate Similarity | NPD5762 | Approved |
0.7089 | Intermediate Similarity | NPD5763 | Approved |
0.7086 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7083 | Intermediate Similarity | NPD6671 | Approved |
0.7079 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7076 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7076 | Intermediate Similarity | NPD3051 | Approved |
0.7071 | Intermediate Similarity | NPD2684 | Approved |
0.7063 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7063 | Intermediate Similarity | NPD3750 | Approved |
0.7063 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD7311 | Approved |
0.7062 | Intermediate Similarity | NPD7310 | Approved |
0.7062 | Intermediate Similarity | NPD7312 | Approved |
0.7062 | Intermediate Similarity | NPD7313 | Approved |
0.7044 | Intermediate Similarity | NPD2424 | Discontinued |
0.7044 | Intermediate Similarity | NPD7037 | Approved |
0.7035 | Intermediate Similarity | NPD2969 | Approved |
0.7035 | Intermediate Similarity | NPD2970 | Approved |
0.7032 | Intermediate Similarity | NPD1558 | Phase 1 |
0.7024 | Intermediate Similarity | NPD6374 | Clinical (unspecified phase) |
0.7022 | Intermediate Similarity | NPD7309 | Approved |
0.7019 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7019 | Intermediate Similarity | NPD2677 | Approved |
0.7012 | Intermediate Similarity | NPD5403 | Approved |
0.7 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD290 | Approved |
0.6994 | Remote Similarity | NPD7446 | Clinical (unspecified phase) |
0.6994 | Remote Similarity | NPD7422 | Clinical (unspecified phase) |
0.6988 | Remote Similarity | NPD4675 | Approved |
0.6988 | Remote Similarity | NPD4678 | Approved |
0.6987 | Remote Similarity | NPD6355 | Discontinued |
0.6981 | Remote Similarity | NPD3540 | Phase 1 |
0.698 | Remote Similarity | NPD422 | Phase 1 |
0.6968 | Remote Similarity | NPD6233 | Phase 2 |
0.6957 | Remote Similarity | NPD4535 | Phase 3 |
0.6948 | Remote Similarity | NPD7095 | Approved |
0.6928 | Remote Similarity | NPD4005 | Discontinued |
0.6928 | Remote Similarity | NPD6055 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD2238 | Phase 2 |
0.6923 | Remote Similarity | NPD4140 | Approved |
0.6923 | Remote Similarity | NPD5837 | Clinical (unspecified phase) |
0.6918 | Remote Similarity | NPD3539 | Phase 1 |
0.691 | Remote Similarity | NPD8453 | Clinical (unspecified phase) |
0.6908 | Remote Similarity | NPD3094 | Phase 2 |
0.6894 | Remote Similarity | NPD7421 | Clinical (unspecified phase) |
0.689 | Remote Similarity | NPD5401 | Approved |
0.689 | Remote Similarity | NPD1754 | Clinical (unspecified phase) |
0.6887 | Remote Similarity | NPD5327 | Phase 3 |
0.6887 | Remote Similarity | NPD6583 | Phase 3 |
0.6887 | Remote Similarity | NPD6582 | Phase 2 |
0.6885 | Remote Similarity | NPD7879 | Clinical (unspecified phase) |
0.6867 | Remote Similarity | NPD3705 | Approved |
0.6864 | Remote Similarity | NPD6818 | Clinical (unspecified phase) |
0.6855 | Remote Similarity | NPD1510 | Phase 2 |
0.6852 | Remote Similarity | NPD4628 | Phase 3 |
0.6852 | Remote Similarity | NPD8166 | Discontinued |
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.