Molecular Weight:   | 368.11 |
Volume:   | 348.769 |
LogP:   | 0.644 |
LogD:   | -0.281 |
LogS:   | -1.1 |
# Rotatable Bonds:   | 6 |
TPSA:   | 153.75 |
# H-Bond Aceptor:   | 9 |
# H-Bond Donor:   | 5 |
# Rings:   | 2 |
# Heavy Atoms:   | 9 |
QED Drug-Likeness Score:   | 0.347 |
Synthetic Accessibility Score:   | 3.774 |
Fsp3:   | 0.412 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.268 |
MDCK Permeability:   | 6.875761755509302e-05 |
Pgp-inhibitor:   | 0.0 |
Pgp-substrate:   | 0.984 |
Human Intestinal Absorption (HIA):   | 0.682 |
20% Bioavailability (F20%):   | 0.987 |
30% Bioavailability (F30%):   | 0.995 |
Blood-Brain-Barrier Penetration (BBB):   | 0.493 |
Plasma Protein Binding (PPB):   | 83.16925048828125% |
Volume Distribution (VD):   | 0.446 |
Pgp-substrate:   | 16.705923080444336% |
CYP1A2-inhibitor:   | 0.043 |
CYP1A2-substrate:   | 0.065 |
CYP2C19-inhibitor:   | 0.028 |
CYP2C19-substrate:   | 0.061 |
CYP2C9-inhibitor:   | 0.024 |
CYP2C9-substrate:   | 0.635 |
CYP2D6-inhibitor:   | 0.004 |
CYP2D6-substrate:   | 0.154 |
CYP3A4-inhibitor:   | 0.036 |
CYP3A4-substrate:   | 0.03 |
Clearance (CL):   | 2.713 |
Half-life (T1/2):   | 0.887 |
hERG Blockers:   | 0.032 |
Human Hepatotoxicity (H-HT):   | 0.307 |
Drug-inuced Liver Injury (DILI):   | 0.068 |
AMES Toxicity:   | 0.012 |
Rat Oral Acute Toxicity:   | 0.034 |
Maximum Recommended Daily Dose:   | 0.725 |
Skin Sensitization:   | 0.085 |
Carcinogencity:   | 0.126 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.05 |
Respiratory Toxicity:   | 0.118 |
Natural Product ID:   | NPC98356 |
Common Name*:   | 5-O-Feruloylquinic Acid |
IUPAC Name:   | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
Synonyms:   | |
Standard InCHIKey:   | RAGZUCNPTLULOL-KJJWLSQTSA-N |
Standard InCHI:   | InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1 |
SMILES:   | COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL3526659 |
PubChem CID:   |
9799386 |
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 |
---|---|---|---|---|---|---|---|---|
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | DOI[10.1016/0045-6535(91)90110-Y] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.jfca.2004.07.004] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.jfca.2005.08.001] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | retail stores, supermarkets and market stalls in Forssa and in the Helsinki area | 2003–2005 | DOI[10.1016/j.jfca.2006.05.007] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94055-X] |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | Fruit | n.a. | n.a. | DOI[10.1016/S0963-9969(99)00095-2] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Fruit | n.a. | n.a. | DOI[10.1016/S0963-9969(99)00095-2] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1078/0176-1617-00195] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | flower | n.a. | DOI[10.3390/70200245] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[10336650] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | 1996-Sep |
PMID[10352947] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | kernel | n.a. |
PMID[10670815] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757735] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[11000020] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12081149] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | kernel | n.a. |
PMID[12232058] |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1279126] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14735439] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679315] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | callus | n.a. |
PMID[15715262] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15877880] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252923] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | n.a. | fruit | n.a. |
PMID[16417304] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[17624889] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | Malatya Fruit Research Institute | between the first and third weeks of 2005-Jul. |
PMID[18038980] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | stems and leaves | n.a. | n.a. |
PMID[18163592] |
NPO26571 | Ilex paraguariensis | Species | Aquifoliaceae | Eukaryota | leaves | Mato Leitao, RS, Brazil | n.a. |
PMID[18192087] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18220354] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18460139] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | Northeastern Regional Plant Introduction Station at Geneva | 1966, 1967, and 1968 crop seasons |
PMID[18460139] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18611049] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18768384] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19476340] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[21401114] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21648406] |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21648406] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21800857] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | root | n.a. |
PMID[21800857] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | exocarp | n.a. |
PMID[21800857] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21912858] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | root | n.a. |
PMID[22051934] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[22111577] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | flower | n.a. |
PMID[22166201] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23790907] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24066589] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24617303] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24948953] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | aerial parts | herbal garden of Chungbuk National University, Cheongju, Korea | 2012-Oct |
PMID[24963714] |
NPO13056 | Lophatherum gracile | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25527702] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25564559] |
NPO26571 | Ilex paraguariensis | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25955847] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26214875] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2831703] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28445039] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29154541] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30024167] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6821187] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[8699184] |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9917288] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | aerial part | n.a. | Database[Article] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Leaf | n.a. | n.a. | Database[FooDB] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | n.a. | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO16038 | Ribes rubrum | Species | Grossulariaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Bulb | n.a. | n.a. | Database[FooDB] |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO16038 | Ribes rubrum | Species | Grossulariaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Seed | n.a. | n.a. | Database[FooDB] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Fruit | n.a. | n.a. | Database[FooDB] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Roots | n.a. | Database[FooDB] | |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Fruits | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO16038 | Ribes rubrum | Species | Grossulariaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Seed Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | Fruit Juice | n.a. | n.a. | Database[FooDB] |
NPO320 | Coffea canephora | Species | Rubiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | Tissue Culture | n.a. | n.a. | Database[FooDB] |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | Fruit Juice | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26571 | Ilex paraguariensis | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13056 | Lophatherum gracile | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO160 | Cynanchum thesioides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO41024 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO16038 | Ribes rubrum | Species | Grossulariaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13056 | Lophatherum gracile | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO160 | Cynanchum thesioides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26571 | Ilex paraguariensis | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO320 | Coffea canephora | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO160 | Cynanchum thesioides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13056 | Lophatherum gracile | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29008 | Coptis teeta | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26538 | Phellodendron chinese | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13056 | Lophatherum gracile | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16038 | Ribes rubrum | Species | Grossulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24693 | Prunus cerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7572 | Delphinium crassifolium | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26571 | Ilex paraguariensis | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28230 | Stemona japonica | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5959 | Jateorhiza columba | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO163 | Daucus carota | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9788 | Coffea arabica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29008 | Coptis teeta | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3137 | Neurospora sitophila | Species | Sordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO160 | Cynanchum thesioides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO320 | Coffea canephora | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3347 | Vaccinium corymbosum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7546 | Prunus domestica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18671 | Saussurea involucrata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1751 | Ribes nigrum | Species | n.a. | n.a. | 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 |
---|---|---|---|---|---|---|---|---|
NPO41024 | NPC98356 | Other | n.a. | 7.427142961 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO9788 | NPC98356 | Other (beverage) | n.a. | 8.984666189 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO320 | NPC98356 | Other (beverage) | n.a. | 8.984666189 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO9788 | NPC98356 | Other (beverage) | n.a. | 11.69000053 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO320 | NPC98356 | Other (beverage) | n.a. | 11.69000053 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO1751 | NPC98356 | Raw | n.a. | 0.133333335 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO3347 | NPC98356 | Raw | n.a. | 0.75 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO7546 | NPC98356 | Raw | n.a. | 0.050000001 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO4795 | NPC98356 | Raw | n.a. | 0.040000001 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO24693 | NPC98356 | Raw | n.a. | 0.066666668 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO16038 | NPC98356 | Raw | n.a. | 0.166666669 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO163 | NPC98356 | Raw | n.a. | 0.336666659 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO320 | NPC98356 | Tea Or Coffee | n.a. | 16.57500076 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO9788 | NPC98356 | Tea Or Coffee | n.a. | 4.640999794 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT27 | Others | Unspecified | Papp | = | 1.7 | ucm/s | PMID[530004] | |
NPT27 | Others | Unspecified | Papp | = | 0.31 | ucm/s | PMID[530004] | |
NPT27 | Others | Unspecified | Ratio | = | 1.1 | n.a. | PMID[530004] | |
NPT27 | Others | Unspecified | Papp | = | 0.28 | ucm/s | PMID[530004] | |
NPT27 | Others | Unspecified | Papp | = | 0.25 | ucm/s | PMID[530004] | |
NPT35 | Others | n.a. | LogD | = | -2.79 | n.a. | PMID[530004] |
☑ 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 NPC98356 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 |
---|---|---|
0.9583 | High Similarity | NPC163883 |
0.9583 | High Similarity | NPC93498 |
0.9565 | High Similarity | NPC274891 |
0.9565 | High Similarity | NPC303683 |
0.9565 | High Similarity | NPC476819 |
0.9565 | High Similarity | NPC26241 |
0.9565 | High Similarity | NPC295492 |
0.9565 | High Similarity | NPC476820 |
0.9565 | High Similarity | NPC205751 |
0.9565 | High Similarity | NPC474875 |
0.9517 | High Similarity | NPC19380 |
0.9517 | High Similarity | NPC146277 |
0.9493 | High Similarity | NPC219428 |
0.9493 | High Similarity | NPC142703 |
0.9493 | High Similarity | NPC152942 |
0.9493 | High Similarity | NPC37250 |
0.9493 | High Similarity | NPC302857 |
0.9493 | High Similarity | NPC278068 |
0.9388 | High Similarity | NPC145425 |
0.9362 | High Similarity | NPC472016 |
0.9362 | High Similarity | NPC192831 |
0.9362 | High Similarity | NPC43158 |
0.9362 | High Similarity | NPC258469 |
0.9362 | High Similarity | NPC277315 |
0.9324 | High Similarity | NPC470896 |
0.9324 | High Similarity | NPC473275 |
0.9291 | High Similarity | NPC477335 |
0.9291 | High Similarity | NPC13818 |
0.9291 | High Similarity | NPC206095 |
0.9291 | High Similarity | NPC471027 |
0.9291 | High Similarity | NPC224389 |
0.9291 | High Similarity | NPC35702 |
0.9291 | High Similarity | NPC297517 |
0.9275 | High Similarity | NPC233350 |
0.9275 | High Similarity | NPC182217 |
0.9275 | High Similarity | NPC70680 |
0.9225 | High Similarity | NPC220664 |
0.9225 | High Similarity | NPC284948 |
0.9225 | High Similarity | NPC319628 |
0.9225 | High Similarity | NPC37331 |
0.9225 | High Similarity | NPC303090 |
0.9203 | High Similarity | NPC68517 |
0.9172 | High Similarity | NPC471076 |
0.9172 | High Similarity | NPC472969 |
0.9172 | High Similarity | NPC192568 |
0.9149 | High Similarity | NPC288452 |
0.9149 | High Similarity | NPC289690 |
0.9122 | High Similarity | NPC44730 |
0.9103 | High Similarity | NPC283081 |
0.9103 | High Similarity | NPC221383 |
0.9103 | High Similarity | NPC299090 |
0.9103 | High Similarity | NPC143892 |
0.9054 | High Similarity | NPC75695 |
0.9054 | High Similarity | NPC95498 |
0.9054 | High Similarity | NPC246566 |
0.9048 | High Similarity | NPC306343 |
0.9041 | High Similarity | NPC98009 |
0.9028 | High Similarity | NPC50221 |
0.9028 | High Similarity | NPC114242 |
0.898 | High Similarity | NPC476394 |
0.898 | High Similarity | NPC98809 |
0.898 | High Similarity | NPC42464 |
0.8973 | High Similarity | NPC322660 |
0.8966 | High Similarity | NPC53884 |
0.8966 | High Similarity | NPC477333 |
0.8966 | High Similarity | NPC258671 |
0.8944 | High Similarity | NPC24295 |
0.8944 | High Similarity | NPC283560 |
0.8929 | High Similarity | NPC135127 |
0.8919 | High Similarity | NPC473091 |
0.8912 | High Similarity | NPC43123 |
0.8897 | High Similarity | NPC304956 |
0.8897 | High Similarity | NPC473090 |
0.8867 | High Similarity | NPC327225 |
0.8857 | High Similarity | NPC129889 |
0.8857 | High Similarity | NPC307006 |
0.8851 | High Similarity | NPC478242 |
0.8839 | High Similarity | NPC227297 |
0.8836 | High Similarity | NPC469683 |
0.8819 | High Similarity | NPC326065 |
0.8811 | High Similarity | NPC284409 |
0.8808 | High Similarity | NPC191046 |
0.8808 | High Similarity | NPC194095 |
0.8808 | High Similarity | NPC327032 |
0.8776 | High Similarity | NPC287495 |
0.8776 | High Similarity | NPC9370 |
0.8767 | High Similarity | NPC160378 |
0.8767 | High Similarity | NPC469615 |
0.8759 | High Similarity | NPC253481 |
0.8759 | High Similarity | NPC253722 |
0.8759 | High Similarity | NPC31751 |
0.8758 | High Similarity | NPC472860 |
0.8758 | High Similarity | NPC226759 |
0.875 | High Similarity | NPC322021 |
0.875 | High Similarity | NPC147379 |
0.8733 | High Similarity | NPC243891 |
0.8733 | High Similarity | NPC300329 |
0.8726 | High Similarity | NPC471823 |
0.8723 | High Similarity | NPC155209 |
0.8723 | High Similarity | NPC283823 |
0.8723 | High Similarity | NPC475468 |
0.8723 | High Similarity | NPC159418 |
0.8723 | High Similarity | NPC168799 |
0.8716 | High Similarity | NPC229264 |
0.871 | High Similarity | NPC25389 |
0.871 | High Similarity | NPC472859 |
0.871 | High Similarity | NPC311803 |
0.8701 | High Similarity | NPC160780 |
0.8701 | High Similarity | NPC289811 |
0.8693 | High Similarity | NPC471405 |
0.869 | High Similarity | NPC100675 |
0.8684 | High Similarity | NPC477299 |
0.8675 | High Similarity | NPC134905 |
0.8675 | High Similarity | NPC267091 |
0.8675 | High Similarity | NPC36130 |
0.8675 | High Similarity | NPC476434 |
0.8671 | High Similarity | NPC128403 |
0.8667 | High Similarity | NPC259576 |
0.8667 | High Similarity | NPC221091 |
0.8662 | High Similarity | NPC106406 |
0.8662 | High Similarity | NPC474895 |
0.8662 | High Similarity | NPC471110 |
0.8652 | High Similarity | NPC61 |
0.8652 | High Similarity | NPC18074 |
0.8652 | High Similarity | NPC5419 |
0.8652 | High Similarity | NPC25581 |
0.8652 | High Similarity | NPC111888 |
0.8645 | High Similarity | NPC44507 |
0.8645 | High Similarity | NPC166277 |
0.8645 | High Similarity | NPC239966 |
0.8645 | High Similarity | NPC203020 |
0.8645 | High Similarity | NPC119125 |
0.8639 | High Similarity | NPC121573 |
0.8639 | High Similarity | NPC226738 |
0.8639 | High Similarity | NPC190587 |
0.8639 | High Similarity | NPC22176 |
0.8636 | High Similarity | NPC40920 |
0.8636 | High Similarity | NPC133984 |
0.8636 | High Similarity | NPC223335 |
0.8636 | High Similarity | NPC1913 |
0.863 | High Similarity | NPC477278 |
0.863 | High Similarity | NPC477277 |
0.8627 | High Similarity | NPC10205 |
0.8621 | High Similarity | NPC156709 |
0.8621 | High Similarity | NPC12218 |
0.8621 | High Similarity | NPC105525 |
0.8621 | High Similarity | NPC75763 |
0.8621 | High Similarity | NPC225036 |
0.8621 | High Similarity | NPC179505 |
0.8621 | High Similarity | NPC474784 |
0.8618 | High Similarity | NPC310661 |
0.8618 | High Similarity | NPC105827 |
0.8611 | High Similarity | NPC125417 |
0.8611 | High Similarity | NPC110899 |
0.8611 | High Similarity | NPC112068 |
0.8611 | High Similarity | NPC25305 |
0.8611 | High Similarity | NPC126206 |
0.8611 | High Similarity | NPC95679 |
0.8609 | High Similarity | NPC252979 |
0.8609 | High Similarity | NPC477334 |
0.8601 | High Similarity | NPC113295 |
0.8601 | High Similarity | NPC139519 |
0.8582 | High Similarity | NPC198388 |
0.8581 | High Similarity | NPC287872 |
0.8581 | High Similarity | NPC469654 |
0.8581 | High Similarity | NPC74319 |
0.8562 | High Similarity | NPC469888 |
0.8562 | High Similarity | NPC477279 |
0.8552 | High Similarity | NPC325625 |
0.8552 | High Similarity | NPC239943 |
0.8543 | High Similarity | NPC205054 |
0.8542 | High Similarity | NPC471664 |
0.8542 | High Similarity | NPC157554 |
0.8542 | High Similarity | NPC90431 |
0.8542 | High Similarity | NPC471665 |
0.8535 | High Similarity | NPC285108 |
0.8535 | High Similarity | NPC33298 |
0.8533 | High Similarity | NPC294972 |
0.8533 | High Similarity | NPC1580 |
0.8526 | High Similarity | NPC24627 |
0.8526 | High Similarity | NPC53889 |
0.8526 | High Similarity | NPC476373 |
0.8523 | High Similarity | NPC473867 |
0.8516 | High Similarity | NPC286919 |
0.8516 | High Similarity | NPC475663 |
0.8514 | High Similarity | NPC134975 |
0.8511 | High Similarity | NPC285776 |
0.8506 | High Similarity | NPC38699 |
0.8503 | High Similarity | NPC140502 |
0.8497 | Intermediate Similarity | NPC137813 |
0.8497 | Intermediate Similarity | NPC157898 |
0.8483 | Intermediate Similarity | NPC279676 |
0.8483 | Intermediate Similarity | NPC67349 |
0.8481 | Intermediate Similarity | NPC272750 |
0.8481 | Intermediate Similarity | NPC223006 |
0.8481 | Intermediate Similarity | NPC173729 |
0.8481 | Intermediate Similarity | NPC134047 |
0.8477 | Intermediate Similarity | NPC111785 |
0.8477 | Intermediate Similarity | NPC75945 |
0.8477 | Intermediate Similarity | NPC107636 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC98356 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 |
---|---|---|---|
0.9225 | High Similarity | NPD6190 | Approved |
0.8333 | Intermediate Similarity | NPD230 | Phase 1 |
0.8333 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8253 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.8217 | Intermediate Similarity | NPD3882 | Suspended |
0.8182 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.8153 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8121 | Intermediate Similarity | NPD7685 | Pre-registration |
0.8089 | Intermediate Similarity | NPD2801 | Approved |
0.8086 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8086 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8086 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8061 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8056 | Intermediate Similarity | NPD3027 | Phase 3 |
0.8042 | Intermediate Similarity | NPD9494 | Approved |
0.8025 | Intermediate Similarity | NPD1934 | Approved |
0.8014 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.8013 | Intermediate Similarity | NPD4628 | Phase 3 |
0.8 | Intermediate Similarity | NPD1653 | Approved |
0.7988 | Intermediate Similarity | NPD3818 | Discontinued |
0.7974 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7933 | Intermediate Similarity | NPD7266 | Discontinued |
0.7888 | Intermediate Similarity | NPD6234 | Discontinued |
0.7862 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7844 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7831 | Intermediate Similarity | NPD7054 | Approved |
0.7831 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7826 | Intermediate Similarity | NPD7075 | Discontinued |
0.7823 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7812 | Intermediate Similarity | NPD5402 | Approved |
0.7799 | Intermediate Similarity | NPD37 | Approved |
0.7798 | Intermediate Similarity | NPD7251 | Discontinued |
0.7784 | Intermediate Similarity | NPD7472 | Approved |
0.7784 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7764 | Intermediate Similarity | NPD4965 | Approved |
0.7764 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7764 | Intermediate Similarity | NPD4966 | Approved |
0.7756 | Intermediate Similarity | NPD1512 | Approved |
0.7751 | Intermediate Similarity | NPD7808 | Phase 3 |
0.775 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7744 | Intermediate Similarity | NPD6232 | Discontinued |
0.7742 | Intermediate Similarity | NPD6799 | Approved |
0.7707 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7688 | Intermediate Similarity | NPD6801 | Discontinued |
0.7673 | Intermediate Similarity | NPD4380 | Phase 2 |
0.7665 | Intermediate Similarity | NPD7228 | Approved |
0.764 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.7635 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7628 | Intermediate Similarity | NPD1511 | Approved |
0.7625 | Intermediate Similarity | NPD6385 | Approved |
0.7625 | Intermediate Similarity | NPD6386 | Approved |
0.7605 | Intermediate Similarity | NPD7473 | Discontinued |
0.76 | Intermediate Similarity | NPD447 | Suspended |
0.7593 | Intermediate Similarity | NPD5353 | Approved |
0.759 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7589 | Intermediate Similarity | NPD9545 | Approved |
0.7576 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7569 | Intermediate Similarity | NPD9269 | Phase 2 |
0.756 | Intermediate Similarity | NPD3751 | Discontinued |
0.7533 | Intermediate Similarity | NPD1613 | Approved |
0.7533 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7518 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7517 | Intermediate Similarity | NPD6798 | Discontinued |
0.7516 | Intermediate Similarity | NPD2935 | Discontinued |
0.75 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.7486 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD5403 | Approved |
0.7483 | Intermediate Similarity | NPD6355 | Discontinued |
0.7471 | Intermediate Similarity | NPD8434 | Phase 2 |
0.747 | Intermediate Similarity | NPD8127 | Discontinued |
0.7467 | Intermediate Similarity | NPD4062 | Phase 3 |
0.7453 | Intermediate Similarity | NPD6599 | Discontinued |
0.7436 | Intermediate Similarity | NPD4109 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD4110 | Phase 3 |
0.7425 | Intermediate Similarity | NPD3787 | Discontinued |
0.7419 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.741 | Intermediate Similarity | NPD5494 | Approved |
0.7381 | Intermediate Similarity | NPD5242 | Approved |
0.7372 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7358 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7358 | Intermediate Similarity | NPD5401 | Approved |
0.7358 | Intermediate Similarity | NPD3146 | Approved |
0.7358 | Intermediate Similarity | NPD3688 | Clinical (unspecified phase) |
0.7338 | Intermediate Similarity | NPD7033 | Discontinued |
0.7338 | Intermediate Similarity | NPD228 | Approved |
0.7333 | Intermediate Similarity | NPD7095 | Approved |
0.7329 | Intermediate Similarity | NPD1608 | Approved |
0.7325 | Intermediate Similarity | NPD8166 | Discontinued |
0.7317 | Intermediate Similarity | NPD7819 | Suspended |
0.731 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7303 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7296 | Intermediate Similarity | NPD4357 | Discontinued |
0.7292 | Intermediate Similarity | NPD9268 | Approved |
0.7284 | Intermediate Similarity | NPD3455 | Phase 2 |
0.7267 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.725 | Intermediate Similarity | NPD2534 | Approved |
0.725 | Intermediate Similarity | NPD2532 | Approved |
0.725 | Intermediate Similarity | NPD2533 | Approved |
0.7246 | Intermediate Similarity | NPD919 | Approved |
0.7226 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7215 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7215 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7208 | Intermediate Similarity | NPD6653 | Approved |
0.72 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7197 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7195 | Intermediate Similarity | NPD7411 | Suspended |
0.719 | Intermediate Similarity | NPD1240 | Approved |
0.719 | Intermediate Similarity | NPD943 | Approved |
0.7184 | Intermediate Similarity | NPD6559 | Discontinued |
0.7184 | Intermediate Similarity | NPD7038 | Approved |
0.7184 | Intermediate Similarity | NPD7240 | Approved |
0.7184 | Intermediate Similarity | NPD7039 | Approved |
0.7179 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7176 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7175 | Intermediate Similarity | NPD8150 | Discontinued |
0.7174 | Intermediate Similarity | NPD1358 | Approved |
0.7171 | Intermediate Similarity | NPD3764 | Approved |
0.717 | Intermediate Similarity | NPD2354 | Approved |
0.717 | Intermediate Similarity | NPD3887 | Approved |
0.7162 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7162 | Intermediate Similarity | NPD2982 | Phase 2 |
0.716 | Intermediate Similarity | NPD1247 | Approved |
0.7143 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD1535 | Discovery |
0.7143 | Intermediate Similarity | NPD4340 | Discontinued |
0.7134 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7123 | Intermediate Similarity | NPD1778 | Approved |
0.7123 | Intermediate Similarity | NPD17 | Approved |
0.7117 | Intermediate Similarity | NPD3686 | Approved |
0.7117 | Intermediate Similarity | NPD3687 | Approved |
0.7115 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7107 | Intermediate Similarity | NPD3750 | Approved |
0.7099 | Intermediate Similarity | NPD7314 | Clinical (unspecified phase) |
0.7097 | Intermediate Similarity | NPD7435 | Discontinued |
0.7097 | Intermediate Similarity | NPD1607 | Approved |
0.7095 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7095 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7089 | Intermediate Similarity | NPD4534 | Discontinued |
0.7086 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7075 | Intermediate Similarity | NPD3496 | Discontinued |
0.707 | Intermediate Similarity | NPD2438 | Suspended |
0.707 | Intermediate Similarity | NPD2796 | Approved |
0.7055 | Intermediate Similarity | NPD1357 | Approved |
0.7051 | Intermediate Similarity | NPD7097 | Phase 1 |
0.7044 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7037 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7032 | Intermediate Similarity | NPD1933 | Approved |
0.7027 | Intermediate Similarity | NPD6779 | Approved |
0.7027 | Intermediate Similarity | NPD6782 | Approved |
0.7027 | Intermediate Similarity | NPD6776 | Approved |
0.7027 | Intermediate Similarity | NPD6781 | Approved |
0.7027 | Intermediate Similarity | NPD422 | Phase 1 |
0.7027 | Intermediate Similarity | NPD6780 | Approved |
0.7027 | Intermediate Similarity | NPD6778 | Approved |
0.7027 | Intermediate Similarity | NPD6777 | Approved |
0.7027 | Intermediate Similarity | NPD3705 | Approved |
0.7025 | Intermediate Similarity | NPD5762 | Approved |
0.7025 | Intermediate Similarity | NPD5763 | Approved |
0.702 | Intermediate Similarity | NPD5647 | Approved |
0.7006 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7 | Intermediate Similarity | NPD3225 | Approved |
0.6993 | Remote Similarity | NPD5283 | Phase 1 |
0.6986 | Remote Similarity | NPD1894 | Discontinued |
0.6981 | Remote Similarity | NPD2424 | Discontinued |
0.6981 | Remote Similarity | NPD5958 | Discontinued |
0.6978 | Remote Similarity | NPD3134 | Approved |
0.697 | Remote Similarity | NPD824 | Approved |
0.697 | Remote Similarity | NPD3226 | Approved |
0.6968 | Remote Similarity | NPD7966 | Clinical (unspecified phase) |
0.6968 | Remote Similarity | NPD3620 | Phase 2 |
0.6968 | Remote Similarity | NPD3619 | Clinical (unspecified phase) |
0.6966 | Remote Similarity | NPD7090 | Clinical (unspecified phase) |
0.6964 | Remote Similarity | NPD8443 | Clinical (unspecified phase) |
0.6962 | Remote Similarity | NPD6100 | Approved |
0.6962 | Remote Similarity | NPD6099 | Approved |
0.6954 | Remote Similarity | NPD1203 | Approved |
0.6954 | Remote Similarity | NPD2797 | Approved |
0.6948 | Remote Similarity | NPD3268 | Approved |
0.6939 | Remote Similarity | NPD5585 | Approved |
0.6936 | Remote Similarity | NPD7852 | Clinical (unspecified phase) |
0.6928 | Remote Similarity | NPD6832 | Phase 2 |
0.6923 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD7768 | Phase 2 |
0.6923 | Remote Similarity | NPD5124 | Phase 1 |
0.6918 | Remote Similarity | NPD6003 | Clinical (unspecified phase) |
0.6918 | Remote Similarity | NPD6005 | Phase 3 |
0.6918 | Remote Similarity | NPD6004 | Phase 3 |
0.6918 | Remote Similarity | NPD6002 | Phase 3 |
0.6918 | Remote Similarity | NPD6006 | Clinical (unspecified phase) |
0.6918 | Remote Similarity | NPD2355 | Clinical (unspecified phase) |
0.6918 | Remote Similarity | NPD2353 | Approved |
0.6913 | Remote Similarity | NPD1091 | Approved |
0.691 | Remote Similarity | NPD8313 | Approved |
0.691 | Remote Similarity | NPD8312 | Approved |
0.6899 | Remote Similarity | NPD2799 | Discontinued |
0.6898 | Remote Similarity | NPD2493 | Approved |
0.6898 | Remote Similarity | NPD2494 | 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.