Molecular Weight:   | 462.08 |
Volume:   | 419.301 |
LogP:   | 0.751 |
LogD:   | 0.073 |
LogS:   | -3.846 |
# Rotatable Bonds:   | 4 |
TPSA:   | 207.35 |
# H-Bond Aceptor:   | 12 |
# H-Bond Donor:   | 7 |
# Rings:   | 4 |
# Heavy Atoms:   | 12 |
QED Drug-Likeness Score:   | 0.253 |
Synthetic Accessibility Score:   | 3.997 |
Fsp3:   | 0.238 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 2 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.389 |
MDCK Permeability:   | 1.2244408935657702e-05 |
Pgp-inhibitor:   | 0.0 |
Pgp-substrate:   | 0.544 |
Human Intestinal Absorption (HIA):   | 0.511 |
20% Bioavailability (F20%):   | 0.062 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.021 |
Plasma Protein Binding (PPB):   | 91.38494110107422% |
Volume Distribution (VD):   | 0.662 |
Pgp-substrate:   | 11.237011909484863% |
CYP1A2-inhibitor:   | 0.054 |
CYP1A2-substrate:   | 0.032 |
CYP2C19-inhibitor:   | 0.029 |
CYP2C19-substrate:   | 0.045 |
CYP2C9-inhibitor:   | 0.013 |
CYP2C9-substrate:   | 0.207 |
CYP2D6-inhibitor:   | 0.016 |
CYP2D6-substrate:   | 0.134 |
CYP3A4-inhibitor:   | 0.014 |
CYP3A4-substrate:   | 0.003 |
Clearance (CL):   | 1.267 |
Half-life (T1/2):   | 0.921 |
hERG Blockers:   | 0.149 |
Human Hepatotoxicity (H-HT):   | 0.138 |
Drug-inuced Liver Injury (DILI):   | 0.975 |
AMES Toxicity:   | 0.04 |
Rat Oral Acute Toxicity:   | 0.033 |
Maximum Recommended Daily Dose:   | 0.002 |
Skin Sensitization:   | 0.346 |
Carcinogencity:   | 0.092 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.076 |
Respiratory Toxicity:   | 0.032 |
Natural Product ID:   | NPC43211 |
Common Name*:   | Scutellarin |
IUPAC Name:   | (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
Synonyms:   | Scutellarin |
Standard InCHIKey:   | DJSISFGPUUYILV-ZFORQUDYSA-N |
Standard InCHI:   | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 |
SMILES:   | OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL487805 |
PubChem CID:   |
185617 |
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 |
---|---|---|---|---|---|---|---|---|
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. | DOI[10.1039/C8GC03728K] |
NPO8374 | Allium siculum | Species | Amaryllidaceae | Eukaryota | bulb | n.a. | n.a. |
PMID[12141853] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12713409] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[16038540] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. |
PMID[1612412] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | Oakham, MA, US | n.a. |
PMID[16562853] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[16755060] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17250743] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17666848] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[18239311] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18566831] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | roots | n.a. | n.a. |
PMID[19128156] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19555121] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[19555121] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19785430] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19829679] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19962306] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | exudate | n.a. | n.a. |
PMID[20028108] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20078074] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20674349] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20929806] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[21087019] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[21268200] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21428274] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21428274] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22272932] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22314230] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22544021] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22851214] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22909174] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23113661] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23521110] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23727191] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23864262] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25320841] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | aerial part | n.a. | n.a. |
PMID[25442304] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | whole plants | Nanning District, Guangxi Province, China | 2012-Sep |
PMID[25647077] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26062534] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[26169681] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | aerial parts | Seoul, Korea | n.a. |
PMID[26331882] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26358188] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26488898] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26562741] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26951651] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27825357] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[29077207] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[29096626] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29517238] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[30061932] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[30496827] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[30684358] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31625751] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[32830192] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[33195815] |
NPO41850 | A new engineered strain of Escherichia coli [n.a.] | Strain | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[34824227] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | Along the Valencian coast, Spain | 2020-Jun&Jul |
PMID[35161358] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9834167] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Herb | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO1786 | Pyrus pyrifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7527 | Isodon leucophyllus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17106 | Phyllanthus discoides | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1786 | Pyrus pyrifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18920 | Hexalobus crispiflorus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17464 | Uncaria sessilifructus | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19162 | Tsuga heterophylla | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17106 | Phyllanthus discoides | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1786 | Pyrus pyrifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19162 | Tsuga heterophylla | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17464 | Uncaria sessilifructus | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7527 | Isodon leucophyllus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18920 | Hexalobus crispiflorus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17106 | Phyllanthus discoides | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7568 | Mora excelsa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8343 | Centaurea corcubionensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO205 | Lasianthus fordii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11998 | Ledebouria socialis | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17205 | Laurencia thyrsifera | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4319 | Rubia lanceolata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10919 | Salvia cyanescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16763 | Marrubium globosum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO746 | Panax innovans | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8112 | Acacia intertexta | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7527 | Isodon leucophyllus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13766 | Ceanothus velutinus | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5191 | Penicillium cinerascens | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19430 | Chondrococcus hornemanni | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12044 | Dorstenia barteri | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22170 | Actinoplanes awajinensis | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2878 | Conyza pyrifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17464 | Uncaria sessilifructus | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7566 | Ptelea viscosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10550 | Artemisia hanseniana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19509 | Euodia lunu-ankenda | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8374 | Allium siculum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4671 | Persea mexicana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19162 | Tsuga heterophylla | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1189 | Aspergillus giganteus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13467 | Anarsia lineatella | Species | Gelechiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10412 | Aglaia erythrosperma | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17106 | Phyllanthus discoides | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10444 | Dendrophthoe falcata | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12509 | Dipterocarpus dyeri | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24439 | Tristagma uniflorum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18920 | Hexalobus crispiflorus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7295 | Arabis hirsuta | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13706 | Barleria acanthoides | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2590 | Cordia elaeagnoides | Species | Cordiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14057 | Apollonias barbujana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19005 | Engleromyces goetzei | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO290 | Gibberella lateritium | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8892 | Sordaria araneosa | Species | Sordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18835 | Aloe nobilis | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11112 | Inulanthera nuda | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15245 | Paenibacillus macerans | Species | Paenibacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1786 | Pyrus pyrifolia | Species | Rosaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 16.6 | % | PMID[529402] |
NPT1785 | Individual Protein | Serotonin 7 (5-HT7) receptor | Homo sapiens | IC50 | = | 63400.0 | nM | PMID[529403] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 50600.0 | nM | PMID[529404] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 47300.0 | nM | PMID[529404] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 59900.0 | nM | PMID[529404] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Activity | = | 50.28 | % | PMID[529406] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Activity | = | 53.46 | % | PMID[529406] |
NPT681 | Cell Line | PC-12 | Rattus norvegicus | Inhibition | = | 52.65 | % | PMID[529409] |
NPT681 | Cell Line | PC-12 | Rattus norvegicus | Inhibition | = | 78.79 | % | PMID[529409] |
NPT612 | Individual Protein | Canalicular multispecific organic anion transporter 1 | Homo sapiens | IC50 | = | 75000.0 | nM | PMID[529411] |
NPT1422 | Individual Protein | ATP-binding cassette sub-family G member 2 | Homo sapiens | IC50 | = | 10000.0 | nM | PMID[529411] |
NPT1422 | Individual Protein | ATP-binding cassette sub-family G member 2 | Homo sapiens | Ratio | = | 57.5 | n.a. | PMID[529411] |
NPT612 | Individual Protein | Canalicular multispecific organic anion transporter 1 | Homo sapiens | Ratio | = | 3.07 | n.a. | PMID[529411] |
NPT1249 | Individual Protein | Canalicular multispecific organic anion transporter 2 | Homo sapiens | Ratio | = | 1.61 | n.a. | PMID[529411] |
NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Ratio | = | 65.0 | n.a. | PMID[529411] |
NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Km | = | 43000.0 | nM | PMID[529411] |
NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Ki | = | 25900.0 | nM | PMID[529411] |
NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Vmax | = | 113.0 | pmol/min/mg | PMID[529411] |
NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Vmax/Km | = | 11.1 | microL/min/mg | PMID[529411] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[529415] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 77000.0 | nM | PMID[529415] |
NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | = | 72900.0 | nM | PMID[529415] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 56090.0 | nM | PMID[529415] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[529417] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[529417] |
NPT181 | Cell Line | Bel-7402 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[529417] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC50 | = | 650.0 | ug.mL-1 | PMID[529405] |
NPT2 | Others | Unspecified | KSV | = | 1.63 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | KSV | = | 1.55 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | Kq | = | 1.63 | 10'13L/mol/s | PMID[529405] | |
NPT2 | Others | Unspecified | Kq | = | 1.55 | 10'13L/mol/s | PMID[529405] | |
NPT2 | Others | Unspecified | Kq | = | 1.25 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | Kq | = | 1.15 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | K | = | 7.76 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | K | = | 3.98 | 10'5L/mol | PMID[529405] | |
NPT2 | Others | Unspecified | K | = | 2.24 | 10'6Lmol | PMID[529405] | |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC50 | = | 500.0 | ug.mL-1 | PMID[529405] |
NPT1016 | Organism | Canis familiaris | Canis lupus familiaris | F | = | 0.4 | % | PMID[529408] |
NPT35 | Others | n.a. | Solubility | = | 7530.0 | nM | PMID[529409] | |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | Activity | = | 37.96 | g/L | PMID[529409] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | APTT | = | 33.06 | s | PMID[529409] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | PT | = | 6.91 | s | PMID[529409] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | TT | = | 21.35 | s | PMID[529409] |
NPT1 | Others | Radical scavenging activity | IC50 | = | 26780.0 | nM | PMID[529409] | |
NPT605 | Organism | Homo sapiens | Homo sapiens | Retention_time | = | 7.93 | min | PMID[529411] |
NPT605 | Organism | Homo sapiens | Homo sapiens | Cmax | < | 4.0 | nM | PMID[529411] |
NPT27 | Others | Unspecified | Km | = | 643000.0 | nM | PMID[529411] | |
NPT27 | Others | Unspecified | Vmax | = | 11.9 | nmol/min/mg | PMID[529411] | |
NPT27 | Others | Unspecified | Ki | = | 59500.0 | nM | PMID[529411] | |
NPT27 | Others | Unspecified | Vmax/Km | = | 18.5 | microL/min/mg | PMID[529411] | |
NPT626 | Tissue | Liver microsome | Homo sapiens | Km | = | 62400.0 | nM | PMID[529411] |
NPT626 | Tissue | Liver microsome | Homo sapiens | Vmax | = | 0.736 | nmol/min/mg | PMID[529411] |
NPT626 | Tissue | Liver microsome | Homo sapiens | Ki | = | 133000.0 | nM | PMID[529411] |
NPT626 | Tissue | Liver microsome | Homo sapiens | Vmax/Km | = | 11.8 | microL/min/mg | PMID[529411] |
NPT27 | Others | Unspecified | Km | = | 349000.0 | nM | PMID[529411] | |
NPT27 | Others | Unspecified | Vmax | = | 6.6 | nmol/min/mg | PMID[529411] | |
NPT27 | Others | Unspecified | Ki | = | 79000.0 | nM | PMID[529411] | |
NPT27 | Others | Unspecified | Vmax/Km | = | 18.9 | microL/min/mg | PMID[529411] | |
NPT587 | Tissue | Liver microsome | Rattus norvegicus | Km | = | 15200.0 | nM | PMID[529411] |
NPT587 | Tissue | Liver microsome | Rattus norvegicus | Vmax | = | 3.1 | nmol/min/mg | PMID[529411] |
NPT587 | Tissue | Liver microsome | Rattus norvegicus | Ki | = | 302000.0 | nM | PMID[529411] |
NPT587 | Tissue | Liver microsome | Rattus norvegicus | Vmax/Km | = | 204.0 | microL/min/mg | PMID[529411] |
NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Km | = | 174000.0 | nM | PMID[529411] |
NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Vmax | = | 1.94 | nmol/min/mg | PMID[529411] |
NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Ki | = | 96600.0 | nM | PMID[529411] |
NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Vmax/Km | = | 11.2 | microL/min/mg | PMID[529411] |
NPT695 | Individual Protein | UDP-glucuronosyltransferase 1-8 | Homo sapiens | Km | = | 198000.0 | nM | PMID[529411] |
NPT695 | Individual Protein | UDP-glucuronosyltransferase 1-8 | Homo sapiens | Vmax | = | 0.319 | nmol/min/mg | PMID[529411] |
NPT695 | Individual Protein | UDP-glucuronosyltransferase 1-8 | Homo sapiens | Vmax/Km | = | 1.61 | microL/min/mg | PMID[529411] |
NPT699 | Individual Protein | UDP-glucuronosyltransferase 1-10 | Homo sapiens | Km | = | 225000.0 | nM | PMID[529411] |
NPT699 | Individual Protein | UDP-glucuronosyltransferase 1-10 | Homo sapiens | Vmax | = | 0.903 | nmol/min/mg | PMID[529411] |
NPT699 | Individual Protein | UDP-glucuronosyltransferase 1-10 | Homo sapiens | Ki | = | 208000.0 | nM | PMID[529411] |
NPT699 | Individual Protein | UDP-glucuronosyltransferase 1-10 | Homo sapiens | Vmax/Km | = | 4.01 | microL/min/mg | PMID[529411] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | TT | = | 23.08 | s | PMID[529412] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | APTT | = | 34.18 | s | PMID[529412] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | PT | = | 6.28 | s | PMID[529412] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 6.13 | g/L | PMID[529412] |
NPT35 | Others | n.a. | IC50 | = | 27930.0 | nM | PMID[529412] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 79.2 | % | PMID[529412] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 53.1 | % | PMID[529412] |
NPT35 | Others | n.a. | Solubility | = | 7.62 | ug.mL-1 | PMID[529412] | |
NPT1016 | Organism | Canis familiaris | Canis lupus familiaris | F | = | 0.4 | % | PMID[529412] |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Activity | = | 91.5 | % | PMID[529413] |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Activity | = | 88.8 | % | PMID[529413] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | PT | = | 6.28 | s | PMID[529414] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | TT | = | 23.08 | s | PMID[529414] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | APTT | = | 34.18 | s | PMID[529414] |
NPT2535 | Tissue | Plasma | Oryctolagus cuniculus | Activity | = | 6.13 | g/L | PMID[529414] |
NPT35 | Others | n.a. | IC50 | = | 27930.0 | nM | PMID[529414] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 79.2 | % | PMID[529414] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 53.1 | % | PMID[529414] |
NPT35 | Others | n.a. | Solubility | = | 7.62 | ug.mL-1 | PMID[529414] | |
NPT35 | Others | n.a. | LogP | = | 0.5924 | n.a. | PMID[529414] | |
NPT35 | Others | n.a. | LogP | = | 0.3647 | n.a. | PMID[529414] | |
NPT35 | Others | n.a. | LogP | = | -0.0513 | n.a. | PMID[529414] | |
NPT21742 | CELL-LINE | L02 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[529415] |
NPT21742 | CELL-LINE | L02 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[529417] |
☑ 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 NPC43211 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 | NPC49344 |
1.0 | High Similarity | NPC237435 |
1.0 | High Similarity | NPC115760 |
1.0 | High Similarity | NPC135277 |
1.0 | High Similarity | NPC210094 |
1.0 | High Similarity | NPC101191 |
0.9939 | High Similarity | NPC198324 |
0.9939 | High Similarity | NPC472385 |
0.9877 | High Similarity | NPC477848 |
0.9877 | High Similarity | NPC264735 |
0.9817 | High Similarity | NPC211532 |
0.9817 | High Similarity | NPC268533 |
0.9817 | High Similarity | NPC233994 |
0.9816 | High Similarity | NPC4390 |
0.9816 | High Similarity | NPC101026 |
0.9816 | High Similarity | NPC24043 |
0.9816 | High Similarity | NPC21666 |
0.9816 | High Similarity | NPC169977 |
0.9816 | High Similarity | NPC42773 |
0.9816 | High Similarity | NPC45522 |
0.9815 | High Similarity | NPC20505 |
0.9815 | High Similarity | NPC155763 |
0.9815 | High Similarity | NPC282987 |
0.9815 | High Similarity | NPC245014 |
0.9815 | High Similarity | NPC235260 |
0.9815 | High Similarity | NPC84265 |
0.9759 | High Similarity | NPC222674 |
0.9755 | High Similarity | NPC254540 |
0.9755 | High Similarity | NPC211594 |
0.9755 | High Similarity | NPC476405 |
0.9755 | High Similarity | NPC117260 |
0.9755 | High Similarity | NPC172807 |
0.9755 | High Similarity | NPC175107 |
0.9755 | High Similarity | NPC190003 |
0.9755 | High Similarity | NPC153755 |
0.9753 | High Similarity | NPC138927 |
0.9701 | High Similarity | NPC36138 |
0.9701 | High Similarity | NPC107987 |
0.9701 | High Similarity | NPC470446 |
0.9701 | High Similarity | NPC470445 |
0.9701 | High Similarity | NPC470447 |
0.9701 | High Similarity | NPC470449 |
0.9697 | High Similarity | NPC472382 |
0.9697 | High Similarity | NPC472380 |
0.9697 | High Similarity | NPC8573 |
0.9697 | High Similarity | NPC472384 |
0.9693 | High Similarity | NPC244776 |
0.9693 | High Similarity | NPC116864 |
0.9691 | High Similarity | NPC58716 |
0.9691 | High Similarity | NPC146792 |
0.9691 | High Similarity | NPC45618 |
0.9643 | High Similarity | NPC470451 |
0.9643 | High Similarity | NPC470416 |
0.9643 | High Similarity | NPC470455 |
0.9639 | High Similarity | NPC168584 |
0.9636 | High Similarity | NPC253685 |
0.9632 | High Similarity | NPC475942 |
0.9632 | High Similarity | NPC219904 |
0.9632 | High Similarity | NPC93337 |
0.9632 | High Similarity | NPC186807 |
0.9632 | High Similarity | NPC225434 |
0.9632 | High Similarity | NPC469931 |
0.9632 | High Similarity | NPC45638 |
0.9632 | High Similarity | NPC105025 |
0.9632 | High Similarity | NPC223747 |
0.9632 | High Similarity | NPC226294 |
0.9632 | High Similarity | NPC201292 |
0.9632 | High Similarity | NPC120099 |
0.9632 | High Similarity | NPC203050 |
0.9632 | High Similarity | NPC58053 |
0.963 | High Similarity | NPC56077 |
0.963 | High Similarity | NPC21100 |
0.963 | High Similarity | NPC145038 |
0.963 | High Similarity | NPC179950 |
0.963 | High Similarity | NPC281131 |
0.963 | High Similarity | NPC253662 |
0.963 | High Similarity | NPC88789 |
0.963 | High Similarity | NPC308404 |
0.963 | High Similarity | NPC197285 |
0.963 | High Similarity | NPC118284 |
0.963 | High Similarity | NPC274618 |
0.963 | High Similarity | NPC276222 |
0.9581 | High Similarity | NPC241423 |
0.9581 | High Similarity | NPC473682 |
0.9581 | High Similarity | NPC473571 |
0.9581 | High Similarity | NPC470443 |
0.9581 | High Similarity | NPC126784 |
0.9581 | High Similarity | NPC470444 |
0.9581 | High Similarity | NPC110941 |
0.9578 | High Similarity | NPC169733 |
0.9578 | High Similarity | NPC472991 |
0.9578 | High Similarity | NPC472992 |
0.9578 | High Similarity | NPC65563 |
0.9578 | High Similarity | NPC144097 |
0.9578 | High Similarity | NPC61904 |
0.9578 | High Similarity | NPC470949 |
0.9573 | High Similarity | NPC206123 |
0.9571 | High Similarity | NPC127546 |
0.9571 | High Similarity | NPC265530 |
0.9571 | High Similarity | NPC173637 |
0.9571 | High Similarity | NPC317489 |
0.9571 | High Similarity | NPC325555 |
0.9571 | High Similarity | NPC223424 |
0.9571 | High Similarity | NPC84362 |
0.9571 | High Similarity | NPC52550 |
0.9571 | High Similarity | NPC226304 |
0.9568 | High Similarity | NPC240431 |
0.9568 | High Similarity | NPC55786 |
0.9568 | High Similarity | NPC277205 |
0.9568 | High Similarity | NPC19388 |
0.9524 | High Similarity | NPC473071 |
0.9524 | High Similarity | NPC473073 |
0.9521 | High Similarity | NPC113836 |
0.9521 | High Similarity | NPC253521 |
0.9521 | High Similarity | NPC173837 |
0.9521 | High Similarity | NPC35167 |
0.9521 | High Similarity | NPC217520 |
0.9521 | High Similarity | NPC37668 |
0.9521 | High Similarity | NPC139571 |
0.9518 | High Similarity | NPC34267 |
0.9518 | High Similarity | NPC223426 |
0.9518 | High Similarity | NPC81042 |
0.9518 | High Similarity | NPC214621 |
0.9515 | High Similarity | NPC205076 |
0.9515 | High Similarity | NPC48773 |
0.9515 | High Similarity | NPC60735 |
0.9515 | High Similarity | NPC3583 |
0.9515 | High Similarity | NPC307518 |
0.9515 | High Similarity | NPC26230 |
0.9515 | High Similarity | NPC259152 |
0.9515 | High Similarity | NPC472386 |
0.9512 | High Similarity | NPC471457 |
0.9512 | High Similarity | NPC112755 |
0.9512 | High Similarity | NPC170675 |
0.9509 | High Similarity | NPC135599 |
0.9509 | High Similarity | NPC328940 |
0.9509 | High Similarity | NPC113968 |
0.9509 | High Similarity | NPC277174 |
0.9509 | High Similarity | NPC73855 |
0.9506 | High Similarity | NPC270335 |
0.9506 | High Similarity | NPC191306 |
0.9467 | High Similarity | NPC473072 |
0.9461 | High Similarity | NPC89127 |
0.9461 | High Similarity | NPC296018 |
0.9461 | High Similarity | NPC471669 |
0.9461 | High Similarity | NPC154741 |
0.9458 | High Similarity | NPC204693 |
0.9455 | High Similarity | NPC204937 |
0.9455 | High Similarity | NPC149011 |
0.9455 | High Similarity | NPC254855 |
0.9455 | High Similarity | NPC224462 |
0.9455 | High Similarity | NPC29958 |
0.9455 | High Similarity | NPC72249 |
0.9455 | High Similarity | NPC21190 |
0.9455 | High Similarity | NPC22195 |
0.9455 | High Similarity | NPC95866 |
0.9455 | High Similarity | NPC259896 |
0.9455 | High Similarity | NPC136042 |
0.9455 | High Similarity | NPC34287 |
0.9455 | High Similarity | NPC285197 |
0.9455 | High Similarity | NPC183357 |
0.9455 | High Similarity | NPC67326 |
0.9455 | High Similarity | NPC105511 |
0.9455 | High Similarity | NPC156869 |
0.9455 | High Similarity | NPC471416 |
0.9455 | High Similarity | NPC255157 |
0.9451 | High Similarity | NPC92565 |
0.9451 | High Similarity | NPC116745 |
0.9451 | High Similarity | NPC160156 |
0.9448 | High Similarity | NPC311830 |
0.9448 | High Similarity | NPC22832 |
0.9444 | High Similarity | NPC77660 |
0.9444 | High Similarity | NPC189142 |
0.9412 | High Similarity | NPC148710 |
0.9405 | High Similarity | NPC476773 |
0.9405 | High Similarity | NPC293626 |
0.9405 | High Similarity | NPC196127 |
0.9405 | High Similarity | NPC476619 |
0.9405 | High Similarity | NPC476622 |
0.9405 | High Similarity | NPC477895 |
0.9405 | High Similarity | NPC217387 |
0.9405 | High Similarity | NPC476621 |
0.9405 | High Similarity | NPC476623 |
0.9405 | High Similarity | NPC267680 |
0.9405 | High Similarity | NPC476618 |
0.9405 | High Similarity | NPC258044 |
0.9405 | High Similarity | NPC476620 |
0.9401 | High Similarity | NPC476472 |
0.9401 | High Similarity | NPC16194 |
0.9401 | High Similarity | NPC472607 |
0.9401 | High Similarity | NPC19108 |
0.9401 | High Similarity | NPC294815 |
0.9401 | High Similarity | NPC473327 |
0.9401 | High Similarity | NPC220173 |
0.9398 | High Similarity | NPC176740 |
0.9398 | High Similarity | NPC134532 |
0.9398 | High Similarity | NPC33054 |
0.9398 | High Similarity | NPC155877 |
0.9398 | High Similarity | NPC203259 |
0.9398 | High Similarity | NPC471725 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC43211 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 |
---|---|---|---|
1.0 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9398 | High Similarity | NPD6797 | Phase 2 |
0.9341 | High Similarity | NPD7251 | Discontinued |
0.9286 | High Similarity | NPD7808 | Phase 3 |
0.9277 | High Similarity | NPD7054 | Approved |
0.9222 | High Similarity | NPD7472 | Approved |
0.9217 | High Similarity | NPD3818 | Discontinued |
0.9107 | High Similarity | NPD7074 | Phase 3 |
0.8963 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8957 | High Similarity | NPD3817 | Phase 2 |
0.8896 | High Similarity | NPD2801 | Approved |
0.8869 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8869 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8869 | High Similarity | NPD6166 | Phase 2 |
0.8841 | High Similarity | NPD5402 | Approved |
0.8824 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.872 | High Similarity | NPD1934 | Approved |
0.8675 | High Similarity | NPD3882 | Suspended |
0.8675 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.858 | High Similarity | NPD1512 | Approved |
0.8554 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8512 | High Similarity | NPD7075 | Discontinued |
0.8506 | High Similarity | NPD7993 | Clinical (unspecified phase) |
0.8476 | Intermediate Similarity | NPD1653 | Approved |
0.8457 | Intermediate Similarity | NPD1511 | Approved |
0.8415 | Intermediate Similarity | NPD5403 | Approved |
0.8383 | Intermediate Similarity | NPD6801 | Discontinued |
0.8373 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8343 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8293 | Intermediate Similarity | NPD5401 | Approved |
0.8249 | Intermediate Similarity | NPD6559 | Discontinued |
0.8232 | Intermediate Similarity | NPD6799 | Approved |
0.8198 | Intermediate Similarity | NPD5494 | Approved |
0.8182 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8125 | Intermediate Similarity | NPD3751 | Discontinued |
0.8118 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8103 | Intermediate Similarity | NPD3787 | Discontinued |
0.8072 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8045 | Intermediate Similarity | NPD7685 | Pre-registration |
0.8 | Intermediate Similarity | NPD6190 | Approved |
0.8 | Intermediate Similarity | NPD6232 | Discontinued |
0.7975 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7975 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7967 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7966 | Intermediate Similarity | NPD7473 | Discontinued |
0.7955 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7941 | Intermediate Similarity | NPD6599 | Discontinued |
0.7935 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7927 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7921 | Intermediate Similarity | NPD7228 | Approved |
0.7907 | Intermediate Similarity | NPD7819 | Suspended |
0.7906 | Intermediate Similarity | NPD7435 | Discontinued |
0.7895 | Intermediate Similarity | NPD7411 | Suspended |
0.787 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7857 | Intermediate Similarity | NPD8312 | Approved |
0.7857 | Intermediate Similarity | NPD8313 | Approved |
0.7841 | Intermediate Similarity | NPD1247 | Approved |
0.7841 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7829 | Intermediate Similarity | NPD6234 | Discontinued |
0.7829 | Intermediate Similarity | NPD919 | Approved |
0.7759 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7749 | Intermediate Similarity | NPD6780 | Approved |
0.7749 | Intermediate Similarity | NPD6782 | Approved |
0.7749 | Intermediate Similarity | NPD6778 | Approved |
0.7749 | Intermediate Similarity | NPD6779 | Approved |
0.7749 | Intermediate Similarity | NPD6781 | Approved |
0.7749 | Intermediate Similarity | NPD6777 | Approved |
0.7749 | Intermediate Similarity | NPD6776 | Approved |
0.7746 | Intermediate Similarity | NPD37 | Approved |
0.7744 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7725 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7714 | Intermediate Similarity | NPD4966 | Approved |
0.7714 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7714 | Intermediate Similarity | NPD4965 | Approved |
0.7697 | Intermediate Similarity | NPD2796 | Approved |
0.7665 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7665 | Intermediate Similarity | NPD7874 | Approved |
0.7651 | Intermediate Similarity | NPD7266 | Discontinued |
0.7647 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD6959 | Discontinued |
0.7619 | Intermediate Similarity | NPD3750 | Approved |
0.7611 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7607 | Intermediate Similarity | NPD1613 | Approved |
0.7607 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7605 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7588 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7571 | Intermediate Similarity | NPD3749 | Approved |
0.7561 | Intermediate Similarity | NPD1933 | Approved |
0.7561 | Intermediate Similarity | NPD230 | Phase 1 |
0.7556 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7538 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7538 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7538 | Intermediate Similarity | NPD7698 | Approved |
0.7538 | Intermediate Similarity | NPD7697 | Approved |
0.7538 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7525 | Intermediate Similarity | NPD8151 | Discontinued |
0.75 | Intermediate Similarity | NPD943 | Approved |
0.75 | Intermediate Similarity | NPD7870 | Phase 2 |
0.75 | Intermediate Similarity | NPD7871 | Phase 2 |
0.75 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7487 | Intermediate Similarity | NPD6534 | Approved |
0.7487 | Intermediate Similarity | NPD6535 | Approved |
0.7485 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7485 | Intermediate Similarity | NPD2935 | Discontinued |
0.7475 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7459 | Intermediate Similarity | NPD7240 | Approved |
0.7455 | Intermediate Similarity | NPD447 | Suspended |
0.7424 | Intermediate Similarity | NPD7584 | Approved |
0.7416 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7412 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7394 | Intermediate Similarity | NPD1240 | Approved |
0.7378 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7371 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7363 | Intermediate Similarity | NPD7801 | Approved |
0.7362 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7354 | Intermediate Similarity | NPD8150 | Discontinued |
0.7354 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7341 | Intermediate Similarity | NPD2534 | Approved |
0.7341 | Intermediate Similarity | NPD2532 | Approved |
0.7341 | Intermediate Similarity | NPD2533 | Approved |
0.7333 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7323 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7323 | Intermediate Similarity | NPD8319 | Approved |
0.7321 | Intermediate Similarity | NPD3748 | Approved |
0.7321 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7317 | Intermediate Similarity | NPD3027 | Phase 3 |
0.731 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7305 | Intermediate Similarity | NPD1607 | Approved |
0.7301 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7295 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7257 | Intermediate Similarity | NPD920 | Approved |
0.7251 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7228 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD5953 | Discontinued |
0.7214 | Intermediate Similarity | NPD7585 | Approved |
0.7175 | Intermediate Similarity | NPD3226 | Approved |
0.7169 | Intermediate Similarity | NPD2313 | Discontinued |
0.7169 | Intermediate Similarity | NPD6798 | Discontinued |
0.7164 | Intermediate Similarity | NPD7583 | Approved |
0.7157 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7151 | Intermediate Similarity | NPD6844 | Discontinued |
0.7143 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7121 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD7033 | Discontinued |
0.7112 | Intermediate Similarity | NPD7286 | Phase 2 |
0.71 | Intermediate Similarity | NPD7680 | Approved |
0.7079 | Intermediate Similarity | NPD7458 | Discontinued |
0.7077 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7077 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7077 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7073 | Intermediate Similarity | NPD1203 | Approved |
0.7072 | Intermediate Similarity | NPD5353 | Approved |
0.7052 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7052 | Intermediate Similarity | NPD1243 | Approved |
0.7052 | Intermediate Similarity | NPD2800 | Approved |
0.7048 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7041 | Intermediate Similarity | NPD6355 | Discontinued |
0.7037 | Intermediate Similarity | NPD1091 | Approved |
0.7035 | Intermediate Similarity | NPD2346 | Discontinued |
0.7018 | Intermediate Similarity | NPD2799 | Discontinued |
0.6994 | Remote Similarity | NPD9269 | Phase 2 |
0.6989 | Remote Similarity | NPD5242 | Approved |
0.6988 | Remote Similarity | NPD9494 | Approved |
0.6983 | Remote Similarity | NPD5808 | Clinical (unspecified phase) |
0.6965 | Remote Similarity | NPD5005 | Approved |
0.6965 | Remote Similarity | NPD5006 | Approved |
0.6963 | Remote Similarity | NPD4419 | Clinical (unspecified phase) |
0.6963 | Remote Similarity | NPD7549 | Discontinued |
0.6954 | Remote Similarity | NPD4360 | Phase 2 |
0.6954 | Remote Similarity | NPD6674 | Discontinued |
0.6954 | Remote Similarity | NPD4363 | Phase 3 |
0.6946 | Remote Similarity | NPD7211 | Clinical (unspecified phase) |
0.6941 | Remote Similarity | NPD5124 | Phase 1 |
0.6941 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6941 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6935 | Remote Similarity | NPD5711 | Approved |
0.6935 | Remote Similarity | NPD5710 | Approved |
0.6914 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6909 | Remote Similarity | NPD3225 | Approved |
0.6906 | Remote Similarity | NPD6385 | Approved |
0.6906 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6906 | Remote Similarity | NPD6386 | Approved |
0.6891 | Remote Similarity | NPD7090 | Clinical (unspecified phase) |
0.6882 | Remote Similarity | NPD4060 | Phase 1 |
0.6882 | Remote Similarity | NPD8127 | Discontinued |
0.6879 | Remote Similarity | NPD6100 | Approved |
0.6879 | Remote Similarity | NPD6099 | Approved |
0.6864 | Remote Similarity | NPD3268 | Approved |
0.685 | Remote Similarity | NPD4420 | Approved |
0.6848 | Remote Similarity | NPD4379 | Clinical (unspecified phase) |
0.6845 | Remote Similarity | NPD4908 | Phase 1 |
0.6842 | Remote Similarity | NPD4340 | Discontinued |
0.6842 | Remote Similarity | NPD7930 | Approved |
0.6839 | Remote Similarity | NPD2344 | Approved |
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.