Molecular Weight:   | 388.12 |
Volume:   | 378.037 |
LogP:   | 2.967 |
LogD:   | 2.635 |
LogS:   | -4.393 |
# Rotatable Bonds:   | 6 |
TPSA:   | 96.59 |
# H-Bond Aceptor:   | 8 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 8 |
QED Drug-Likeness Score:   | 0.688 |
Synthetic Accessibility Score:   | 2.46 |
Fsp3:   | 0.25 |
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:   | -4.609 |
MDCK Permeability:   | 2.6589943445287645e-05 |
Pgp-inhibitor:   | 0.999 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.017 |
20% Bioavailability (F20%):   | 0.002 |
30% Bioavailability (F30%):   | 0.005 |
Blood-Brain-Barrier Penetration (BBB):   | 0.021 |
Plasma Protein Binding (PPB):   | 73.17021179199219% |
Volume Distribution (VD):   | 0.959 |
Pgp-substrate:   | 26.835002899169922% |
CYP1A2-inhibitor:   | 0.288 |
CYP1A2-substrate:   | 0.986 |
CYP2C19-inhibitor:   | 0.397 |
CYP2C19-substrate:   | 0.857 |
CYP2C9-inhibitor:   | 0.713 |
CYP2C9-substrate:   | 0.897 |
CYP2D6-inhibitor:   | 0.009 |
CYP2D6-substrate:   | 0.903 |
CYP3A4-inhibitor:   | 0.436 |
CYP3A4-substrate:   | 0.677 |
Clearance (CL):   | 4.667 |
Half-life (T1/2):   | 0.542 |
hERG Blockers:   | 0.279 |
Human Hepatotoxicity (H-HT):   | 0.107 |
Drug-inuced Liver Injury (DILI):   | 0.939 |
AMES Toxicity:   | 0.284 |
Rat Oral Acute Toxicity:   | 0.355 |
Maximum Recommended Daily Dose:   | 0.031 |
Skin Sensitization:   | 0.391 |
Carcinogencity:   | 0.042 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.047 |
Respiratory Toxicity:   | 0.125 |
Natural Product ID:   | NPC2476 |
Common Name*:   | 5-Demethylnobiletin |
IUPAC Name:   | 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one |
Synonyms:   | 5-demethyl nobiletin; 5-demethylnobiletin |
Standard InCHIKey:   | DOFJNFPSMUCECH-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 |
SMILES:   | COc1ccc(cc1OC)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL75978 |
PubChem CID:   |
358832 |
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 |
---|---|---|---|---|---|---|---|---|
NPO15117 | Chromolaena odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)88710-5] |
NPO29103 | Spongia matamata | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10075761] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10096857] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10606602] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[11112781] |
NPO25415 | Pseudopterogorgia kallos | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15128261] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[153409] |
NPO24744 | Chloranthus tianmushanensis | Species | Chloranthaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[18357995] |
NPO24475 | Aceriphyllum rossii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[19618898] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[21673922] |
NPO15117 | Chromolaena odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23186307] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23265519] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23317005] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23488669] |
NPO23805 | Arnica nevadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23507152] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | twig | n.a. |
PMID[24354205] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | twig | n.a. |
PMID[24354205] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24354205] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24354205] |
NPO22194 | Kaempferia pulchra | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25919052] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27524650] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[29115831] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29303577] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30892891] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[31287310] |
NPO22194 | Kaempferia pulchra | Species | Zingiberaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[31836445] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25045 | Senecio squalidus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25359 | Isodon kameba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25258 | Seriphidium cinum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25623 | Taxodium mucronatum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28939 | Piptanthus nepalensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22736 | Drosera peltata | Species | Droseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17476 | Austrotaxus spicata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15117 | Chromolaena odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25045 | Senecio squalidus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28939 | Piptanthus nepalensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17476 | Austrotaxus spicata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25258 | Seriphidium cinum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28017 | Aster altaicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22736 | Drosera peltata | Species | Droseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25623 | Taxodium mucronatum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25359 | Isodon kameba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17476 | Austrotaxus spicata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25258 | Seriphidium cinum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28939 | Piptanthus nepalensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31311 | Citrus reticulate | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23567 | Coccus fagi | Species | Coccidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9312 | Placopecten magellanicus | Species | Pectinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24599 | Streptomyces althioticus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24830 | Prosopis glandulosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12182 | Murraya exotica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7552 | Alligator mississippiensis | Species | Alligatoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24675 | Quercus aegilops | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24291 | Rhizobium phaseoli | Species | Rhizobiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25359 | Isodon kameba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29103 | Spongia matamata | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24511 | Dipterocarpus alatus | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22194 | Kaempferia pulchra | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26540 | Echinopsis spachiana | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29157 | Reichardia gaditana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23691 | Pyrosoma giganteum | Species | Pyrosomatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23963 | Odixia angusta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24475 | Aceriphyllum rossii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7445 | Pteris prolifera | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25415 | Pseudopterogorgia kallos | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29194 | Harziella entomophila | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25529 | Bursaria spinosa | Species | Pittosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25699 | Vitex madiensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28829 | Pelvetia wrightii | Species | Fucaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24929 | Aria pallescens | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23453 | Pheidole pallidula | Species | Formicidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28665 | Sesbania punicea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25045 | Senecio squalidus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25144 | Artemisia monogyna | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15117 | Chromolaena odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24556 | Bassia butyracea | Species | Abylidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1150 | Juncus effusus | Species | Juncaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25291 | Lactarius scrobiculatus | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25969 | Aspergillus nomius | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25326 | Dendrosenecio kilimanjari | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24744 | Chloranthus tianmushanensis | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26042 | Agnorhiza bolanderi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28870 | Clausena lenis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25187 | Cladonia evansii | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26128 | Clonostachys rosea | Species | Bionectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25623 | Taxodium mucronatum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2387 | Antennaria geyeri | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23805 | Arnica nevadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11524 | Macrotomia ugamensis | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25234 | Epaltes gariepina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29013 | Annulohypoxylon cohaerens | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22736 | Drosera peltata | Species | Droseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28808 | Piptanthus mongolicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2715 | Murraya paniculata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18352 | Anaxagorea clavata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24068 | Prunus laurocerasus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25390 | Pterocarpus grandiflorus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25671 | Gardenia fosbergii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20823 | Stenostomum lucidum | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4776 | Cassia roxburghii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25471 | Chromolaena pulchella | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25090 | Araujia sericifera | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28974 | Smilax ornata | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24218 | Fusarium gibbosum | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28939 | Piptanthus nepalensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24383 | Ficus formosana | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20523 | Bacillus subtilis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1794 | Ilex affinis | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24640 | Echinops amplexicaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28017 | Aster altaicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17476 | Austrotaxus spicata | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29402 | Launaea arborescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25258 | Seriphidium cinum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20833 | Beyeria brevifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24987 | Simira eliezeriana | Species | Rubiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT517 | Cell Line | Panel NCI-60 (60 carcinoma cell lines) | Homo sapiens | GI50 | = | 17000.0 | nM | PMID[489569] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | = | 2070.0 | nM | PMID[489570] |
NPT116 | Cell Line | HL-60 | Homo sapiens | AC50 | = | 5870.0 | nM | PMID[489570] |
NPT519 | Cell Line | SH-SY5Y | Homo sapiens | IC50 | = | 32500.0 | nM | PMID[489571] |
NPT139 | Cell Line | HT-29 | Homo sapiens | IC50 | = | 12000.0 | nM | PMID[489572] |
NPT520 | Cell Line | 3T3-L1 | Mus musculus | IC50 | = | 57000.0 | nM | PMID[489572] |
NPT483 | Individual Protein | Prelamin-A/C | Homo sapiens | Potency | = | 14125.4 | nM | PMID[489574] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 3981.1 | nM | PMID[489574] |
NPT282 | Individual Protein | MAP kinase ERK2 | Homo sapiens | Potency | = | 7943.3 | nM | PMID[489574] |
NPT45 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 2 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[489574] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[489574] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT372 | Cell Line | HOP-92 | Homo sapiens | GI50 | n.a. | 3732.5 | nM | PMID[489576] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 86496.79 | nM | PMID[489576] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 27415.74 | nM | PMID[489576] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT379 | Cell Line | HOP-62 | Homo sapiens | GI50 | n.a. | 19543.39 | nM | PMID[489576] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | GI50 | n.a. | 14454.4 | nM | PMID[489576] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 39719.15 | nM | PMID[489576] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 10000.0 | nM | PMID[489576] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 67142.89 | nM | PMID[489576] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 8974.29 | nM | PMID[489576] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT386 | Cell Line | KM12 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 50933.09 | nM | PMID[489576] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 47752.93 | nM | PMID[489576] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 91201.08 | nM | PMID[489576] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 10115.79 | nM | PMID[489576] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 20417.38 | nM | PMID[489576] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 4275.63 | nM | PMID[489576] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 12560.3 | nM | PMID[489576] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 53088.44 | nM | PMID[489576] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 58748.94 | nM | PMID[489576] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[489576] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 2310.9 | nM | PMID[489574] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 3662.6 | nM | PMID[489574] |
NPT518 | Protein Complex | Tubulin | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[489569] |
NPT518 | Protein Complex | Tubulin | Homo sapiens | Inhibition | = | 5.0 | % | PMID[489569] |
NPT2 | Others | Unspecified | IC50 | = | 5000.0 | nM | PMID[489573] | |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 19952.6 | nM | PMID[489574] |
NPT2 | Others | Unspecified | IC50 | = | 3000.0 | nM | PMID[489575] | |
NPT2 | Others | Unspecified | IC50 | = | 42400.0 | nM | PMID[489575] | |
NPT2 | Others | Unspecified | Ratio IC50 | = | 6.0 | n.a. | PMID[489575] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI | = | 17.2 | % | PMID[489578] |
☑ 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 NPC2476 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 | NPC146165 |
1.0 | High Similarity | NPC163780 |
1.0 | High Similarity | NPC183597 |
1.0 | High Similarity | NPC167815 |
1.0 | High Similarity | NPC138360 |
1.0 | High Similarity | NPC128863 |
1.0 | High Similarity | NPC227325 |
1.0 | High Similarity | NPC201136 |
1.0 | High Similarity | NPC4455 |
1.0 | High Similarity | NPC50715 |
1.0 | High Similarity | NPC280339 |
1.0 | High Similarity | NPC92659 |
1.0 | High Similarity | NPC196439 |
0.9932 | High Similarity | NPC255350 |
0.9932 | High Similarity | NPC176775 |
0.9932 | High Similarity | NPC274327 |
0.9932 | High Similarity | NPC250822 |
0.9932 | High Similarity | NPC276409 |
0.9932 | High Similarity | NPC231018 |
0.9932 | High Similarity | NPC183878 |
0.9932 | High Similarity | NPC69394 |
0.9932 | High Similarity | NPC75279 |
0.9932 | High Similarity | NPC160951 |
0.9932 | High Similarity | NPC145379 |
0.9932 | High Similarity | NPC47781 |
0.9932 | High Similarity | NPC22519 |
0.9866 | High Similarity | NPC75215 |
0.9866 | High Similarity | NPC93376 |
0.9866 | High Similarity | NPC224137 |
0.9866 | High Similarity | NPC227192 |
0.9866 | High Similarity | NPC189179 |
0.9865 | High Similarity | NPC213622 |
0.9865 | High Similarity | NPC256612 |
0.9865 | High Similarity | NPC208197 |
0.9865 | High Similarity | NPC20830 |
0.9864 | High Similarity | NPC25270 |
0.9864 | High Similarity | NPC198826 |
0.9864 | High Similarity | NPC100887 |
0.9864 | High Similarity | NPC212678 |
0.9864 | High Similarity | NPC57030 |
0.9864 | High Similarity | NPC120163 |
0.9864 | High Similarity | NPC131624 |
0.9864 | High Similarity | NPC156222 |
0.9864 | High Similarity | NPC142540 |
0.9864 | High Similarity | NPC241498 |
0.9864 | High Similarity | NPC162313 |
0.9864 | High Similarity | NPC83508 |
0.9864 | High Similarity | NPC71334 |
0.9864 | High Similarity | NPC188203 |
0.9864 | High Similarity | NPC222830 |
0.9864 | High Similarity | NPC301323 |
0.9864 | High Similarity | NPC239128 |
0.9864 | High Similarity | NPC275836 |
0.9864 | High Similarity | NPC187498 |
0.9864 | High Similarity | NPC293183 |
0.9864 | High Similarity | NPC256283 |
0.9864 | High Similarity | NPC275722 |
0.98 | High Similarity | NPC22472 |
0.98 | High Similarity | NPC176300 |
0.98 | High Similarity | NPC19687 |
0.98 | High Similarity | NPC105242 |
0.98 | High Similarity | NPC4481 |
0.98 | High Similarity | NPC204854 |
0.98 | High Similarity | NPC288669 |
0.98 | High Similarity | NPC7846 |
0.98 | High Similarity | NPC18607 |
0.98 | High Similarity | NPC25495 |
0.98 | High Similarity | NPC9609 |
0.98 | High Similarity | NPC115798 |
0.98 | High Similarity | NPC18772 |
0.98 | High Similarity | NPC143828 |
0.98 | High Similarity | NPC191459 |
0.98 | High Similarity | NPC261004 |
0.98 | High Similarity | NPC300943 |
0.98 | High Similarity | NPC253634 |
0.98 | High Similarity | NPC152166 |
0.98 | High Similarity | NPC130894 |
0.9799 | High Similarity | NPC247017 |
0.9799 | High Similarity | NPC474520 |
0.9799 | High Similarity | NPC98661 |
0.9799 | High Similarity | NPC49824 |
0.9796 | High Similarity | NPC226973 |
0.9796 | High Similarity | NPC208043 |
0.9733 | High Similarity | NPC235215 |
0.9733 | High Similarity | NPC472438 |
0.9733 | High Similarity | NPC305663 |
0.9733 | High Similarity | NPC7973 |
0.9733 | High Similarity | NPC163524 |
0.9733 | High Similarity | NPC78302 |
0.9733 | High Similarity | NPC287979 |
0.9733 | High Similarity | NPC110070 |
0.9733 | High Similarity | NPC203891 |
0.9733 | High Similarity | NPC29841 |
0.9733 | High Similarity | NPC176665 |
0.9733 | High Similarity | NPC470402 |
0.9733 | High Similarity | NPC101830 |
0.9732 | High Similarity | NPC201451 |
0.9732 | High Similarity | NPC26227 |
0.9732 | High Similarity | NPC44079 |
0.973 | High Similarity | NPC39732 |
0.973 | High Similarity | NPC60972 |
0.9728 | High Similarity | NPC306821 |
0.9728 | High Similarity | NPC184136 |
0.9669 | High Similarity | NPC193842 |
0.9667 | High Similarity | NPC55619 |
0.9667 | High Similarity | NPC245546 |
0.9667 | High Similarity | NPC178854 |
0.9667 | High Similarity | NPC200388 |
0.9667 | High Similarity | NPC472916 |
0.9667 | High Similarity | NPC268161 |
0.9667 | High Similarity | NPC43243 |
0.9667 | High Similarity | NPC100916 |
0.9667 | High Similarity | NPC266960 |
0.9667 | High Similarity | NPC292107 |
0.9664 | High Similarity | NPC86485 |
0.9662 | High Similarity | NPC308451 |
0.966 | High Similarity | NPC137062 |
0.966 | High Similarity | NPC223579 |
0.966 | High Similarity | NPC259713 |
0.966 | High Similarity | NPC183950 |
0.966 | High Similarity | NPC287101 |
0.966 | High Similarity | NPC296197 |
0.966 | High Similarity | NPC52005 |
0.966 | High Similarity | NPC216318 |
0.966 | High Similarity | NPC328119 |
0.966 | High Similarity | NPC177298 |
0.966 | High Similarity | NPC17286 |
0.966 | High Similarity | NPC48479 |
0.9605 | High Similarity | NPC476980 |
0.9603 | High Similarity | NPC96167 |
0.9603 | High Similarity | NPC474208 |
0.9603 | High Similarity | NPC472913 |
0.9603 | High Similarity | NPC48208 |
0.9603 | High Similarity | NPC475267 |
0.9603 | High Similarity | NPC474836 |
0.9603 | High Similarity | NPC472911 |
0.9603 | High Similarity | NPC472910 |
0.9603 | High Similarity | NPC222814 |
0.9603 | High Similarity | NPC162869 |
0.9603 | High Similarity | NPC245758 |
0.9603 | High Similarity | NPC156057 |
0.9603 | High Similarity | NPC78225 |
0.9603 | High Similarity | NPC472914 |
0.96 | High Similarity | NPC214138 |
0.96 | High Similarity | NPC189960 |
0.96 | High Similarity | NPC32557 |
0.96 | High Similarity | NPC2928 |
0.9597 | High Similarity | NPC199100 |
0.9597 | High Similarity | NPC120537 |
0.9597 | High Similarity | NPC180234 |
0.9597 | High Similarity | NPC27208 |
0.9597 | High Similarity | NPC301123 |
0.9597 | High Similarity | NPC134677 |
0.9595 | High Similarity | NPC45873 |
0.9592 | High Similarity | NPC120464 |
0.9592 | High Similarity | NPC195202 |
0.9545 | High Similarity | NPC272064 |
0.9542 | High Similarity | NPC266314 |
0.9542 | High Similarity | NPC258331 |
0.9536 | High Similarity | NPC255106 |
0.9536 | High Similarity | NPC235165 |
0.9536 | High Similarity | NPC191146 |
0.9536 | High Similarity | NPC265511 |
0.9536 | High Similarity | NPC68093 |
0.9533 | High Similarity | NPC236223 |
0.9533 | High Similarity | NPC246204 |
0.9533 | High Similarity | NPC167091 |
0.9533 | High Similarity | NPC124714 |
0.9533 | High Similarity | NPC206238 |
0.9533 | High Similarity | NPC472915 |
0.9533 | High Similarity | NPC280937 |
0.9533 | High Similarity | NPC292214 |
0.9533 | High Similarity | NPC88645 |
0.9533 | High Similarity | NPC58382 |
0.9533 | High Similarity | NPC250557 |
0.9533 | High Similarity | NPC162351 |
0.9533 | High Similarity | NPC270620 |
0.9533 | High Similarity | NPC78326 |
0.9533 | High Similarity | NPC179126 |
0.9533 | High Similarity | NPC271779 |
0.953 | High Similarity | NPC225731 |
0.953 | High Similarity | NPC252933 |
0.953 | High Similarity | NPC125062 |
0.953 | High Similarity | NPC133953 |
0.953 | High Similarity | NPC50403 |
0.953 | High Similarity | NPC200740 |
0.953 | High Similarity | NPC54394 |
0.953 | High Similarity | NPC117579 |
0.953 | High Similarity | NPC28274 |
0.9527 | High Similarity | NPC92722 |
0.9527 | High Similarity | NPC102003 |
0.9524 | High Similarity | NPC30647 |
0.9524 | High Similarity | NPC62536 |
0.9524 | High Similarity | NPC61871 |
0.9524 | High Similarity | NPC55557 |
0.9524 | High Similarity | NPC12200 |
0.9524 | High Similarity | NPC108406 |
0.9524 | High Similarity | NPC275772 |
0.9524 | High Similarity | NPC239312 |
0.9524 | High Similarity | NPC85233 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC2476 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 |
---|---|---|---|
0.9932 | High Similarity | NPD2801 | Approved |
0.9338 | High Similarity | NPD1934 | Approved |
0.932 | High Similarity | NPD1511 | Approved |
0.9195 | High Similarity | NPD1512 | Approved |
0.9156 | High Similarity | NPD3882 | Suspended |
0.915 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.9091 | High Similarity | NPD3817 | Phase 2 |
0.9 | High Similarity | NPD3818 | Discontinued |
0.8994 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8994 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8994 | High Similarity | NPD6166 | Phase 2 |
0.8957 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8944 | High Similarity | NPD7054 | Approved |
0.8889 | High Similarity | NPD7472 | Approved |
0.8773 | High Similarity | NPD7074 | Phase 3 |
0.875 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.872 | High Similarity | NPD6797 | Phase 2 |
0.8671 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8667 | High Similarity | NPD7251 | Discontinued |
0.8625 | High Similarity | NPD5494 | Approved |
0.8614 | High Similarity | NPD7808 | Phase 3 |
0.859 | High Similarity | NPD4380 | Phase 2 |
0.8519 | High Similarity | NPD6232 | Discontinued |
0.85 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8491 | Intermediate Similarity | NPD5402 | Approved |
0.8476 | Intermediate Similarity | NPD7473 | Discontinued |
0.8411 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8411 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.84 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8387 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8385 | Intermediate Similarity | NPD7075 | Discontinued |
0.8355 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8344 | Intermediate Similarity | NPD2796 | Approved |
0.8323 | Intermediate Similarity | NPD6799 | Approved |
0.8313 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8255 | Intermediate Similarity | NPD943 | Approved |
0.8255 | Intermediate Similarity | NPD1240 | Approved |
0.825 | Intermediate Similarity | NPD6801 | Discontinued |
0.8232 | Intermediate Similarity | NPD1247 | Approved |
0.8199 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8199 | Intermediate Similarity | NPD7819 | Suspended |
0.8166 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8155 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8155 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8148 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8146 | Intermediate Similarity | NPD1607 | Approved |
0.8133 | Intermediate Similarity | NPD3926 | Phase 2 |
0.8117 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD7411 | Suspended |
0.805 | Intermediate Similarity | NPD5403 | Approved |
0.8012 | Intermediate Similarity | NPD6599 | Discontinued |
0.8012 | Intermediate Similarity | NPD6959 | Discontinued |
0.7987 | Intermediate Similarity | NPD2935 | Discontinued |
0.7987 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7961 | Intermediate Similarity | NPD230 | Phase 1 |
0.7961 | Intermediate Similarity | NPD447 | Suspended |
0.7937 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7925 | Intermediate Similarity | NPD5401 | Approved |
0.7919 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7907 | Intermediate Similarity | NPD6559 | Discontinued |
0.7898 | Intermediate Similarity | NPD3750 | Approved |
0.7895 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7895 | Intermediate Similarity | NPD1613 | Approved |
0.7892 | Intermediate Similarity | NPD919 | Approved |
0.7888 | Intermediate Similarity | NPD1653 | Approved |
0.7834 | Intermediate Similarity | NPD2800 | Approved |
0.7815 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7806 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7797 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7765 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7763 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7756 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7736 | Intermediate Similarity | NPD6190 | Approved |
0.7725 | Intermediate Similarity | NPD3749 | Approved |
0.7702 | Intermediate Similarity | NPD2533 | Approved |
0.7702 | Intermediate Similarity | NPD2534 | Approved |
0.7702 | Intermediate Similarity | NPD2532 | Approved |
0.7692 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7682 | Intermediate Similarity | NPD9494 | Approved |
0.7679 | Intermediate Similarity | NPD6234 | Discontinued |
0.7673 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7665 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7651 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7622 | Intermediate Similarity | NPD3226 | Approved |
0.7613 | Intermediate Similarity | NPD1933 | Approved |
0.761 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7609 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7607 | Intermediate Similarity | NPD920 | Approved |
0.7602 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD2344 | Approved |
0.758 | Intermediate Similarity | NPD3748 | Approved |
0.7572 | Intermediate Similarity | NPD3751 | Discontinued |
0.7564 | Intermediate Similarity | NPD6651 | Approved |
0.7562 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7544 | Intermediate Similarity | NPD3787 | Discontinued |
0.7543 | Intermediate Similarity | NPD5953 | Discontinued |
0.7532 | Intermediate Similarity | NPD6100 | Approved |
0.7532 | Intermediate Similarity | NPD6099 | Approved |
0.7532 | Intermediate Similarity | NPD2313 | Discontinued |
0.7528 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD1243 | Approved |
0.75 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7485 | Intermediate Similarity | NPD37 | Approved |
0.7485 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2799 | Discontinued |
0.7458 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7456 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7456 | Intermediate Similarity | NPD4966 | Approved |
0.7456 | Intermediate Similarity | NPD4965 | Approved |
0.7434 | Intermediate Similarity | NPD1203 | Approved |
0.7429 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7423 | Intermediate Similarity | NPD7390 | Discontinued |
0.7407 | Intermediate Similarity | NPD2309 | Approved |
0.7403 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7381 | Intermediate Similarity | NPD6844 | Discontinued |
0.7375 | Intermediate Similarity | NPD2346 | Discontinued |
0.7371 | Intermediate Similarity | NPD7228 | Approved |
0.7365 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7362 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7351 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7338 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7308 | Intermediate Similarity | NPD3268 | Approved |
0.7299 | Intermediate Similarity | NPD5242 | Approved |
0.7293 | Intermediate Similarity | NPD8434 | Phase 2 |
0.729 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7285 | Intermediate Similarity | NPD422 | Phase 1 |
0.7278 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD2798 | Approved |
0.7273 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7261 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7258 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.725 | Intermediate Similarity | NPD7033 | Discontinued |
0.7239 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7237 | Intermediate Similarity | NPD9717 | Approved |
0.7234 | Intermediate Similarity | NPD6776 | Approved |
0.7234 | Intermediate Similarity | NPD6782 | Approved |
0.7234 | Intermediate Similarity | NPD6780 | Approved |
0.7234 | Intermediate Similarity | NPD6777 | Approved |
0.7234 | Intermediate Similarity | NPD6781 | Approved |
0.7234 | Intermediate Similarity | NPD6778 | Approved |
0.7234 | Intermediate Similarity | NPD6779 | Approved |
0.7222 | Intermediate Similarity | NPD8312 | Approved |
0.7222 | Intermediate Similarity | NPD8313 | Approved |
0.7219 | Intermediate Similarity | NPD6386 | Approved |
0.7219 | Intermediate Similarity | NPD6385 | Approved |
0.7212 | Intermediate Similarity | NPD4357 | Discontinued |
0.7208 | Intermediate Similarity | NPD2797 | Approved |
0.7197 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD5353 | Approved |
0.719 | Intermediate Similarity | NPD2983 | Phase 2 |
0.719 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7181 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7178 | Intermediate Similarity | NPD2654 | Approved |
0.7171 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7171 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7159 | Intermediate Similarity | NPD2403 | Approved |
0.7151 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7151 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7143 | Intermediate Similarity | NPD5711 | Approved |
0.7143 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7143 | Intermediate Similarity | NPD3225 | Approved |
0.7143 | Intermediate Similarity | NPD5710 | Approved |
0.7124 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7124 | Intermediate Similarity | NPD1608 | Approved |
0.712 | Intermediate Similarity | NPD7435 | Discontinued |
0.7115 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7104 | Intermediate Similarity | NPD8150 | Discontinued |
0.7098 | Intermediate Similarity | NPD7584 | Approved |
0.7089 | Intermediate Similarity | NPD411 | Approved |
0.7089 | Intermediate Similarity | NPD6798 | Discontinued |
0.7086 | Intermediate Similarity | NPD9268 | Approved |
0.7073 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7072 | Intermediate Similarity | NPD7549 | Discontinued |
0.7066 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD7266 | Discontinued |
0.705 | Intermediate Similarity | NPD2899 | Discontinued |
0.7045 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7041 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7041 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7031 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7031 | Intermediate Similarity | NPD7698 | Approved |
0.7031 | Intermediate Similarity | NPD7697 | Approved |
0.7026 | Intermediate Similarity | NPD8151 | Discontinued |
0.7025 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7024 | Intermediate Similarity | NPD1940 | Clinical (unspecified phase) |
0.7021 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7021 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7018 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7013 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7007 | Intermediate Similarity | NPD228 | Approved |
0.6995 | Remote Similarity | NPD7870 | Phase 2 |
0.6995 | Remote Similarity | NPD7871 | Phase 2 |
0.6994 | Remote Similarity | NPD4288 | Approved |
0.6987 | Remote Similarity | NPD1470 | Approved |
0.6987 | Remote Similarity | NPD3266 | Approved |
0.6987 | Remote Similarity | NPD3267 | 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.