Molecular Weight:   | 342.11 |
Volume:   | 343.16 |
LogP:   | 3.425 |
LogD:   | 2.924 |
LogS:   | -4.739 |
# Rotatable Bonds:   | 5 |
TPSA:   | 67.13 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 0 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.707 |
Synthetic Accessibility Score:   | 2.151 |
Fsp3:   | 0.211 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.554 |
MDCK Permeability:   | 4.595941572915763e-05 |
Pgp-inhibitor:   | 0.999 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.005 |
30% Bioavailability (F30%):   | 0.018 |
Blood-Brain-Barrier Penetration (BBB):   | 0.103 |
Plasma Protein Binding (PPB):   | 77.64783477783203% |
Volume Distribution (VD):   | 0.794 |
Pgp-substrate:   | 17.49056625366211% |
CYP1A2-inhibitor:   | 0.638 |
CYP1A2-substrate:   | 0.977 |
CYP2C19-inhibitor:   | 0.84 |
CYP2C19-substrate:   | 0.818 |
CYP2C9-inhibitor:   | 0.825 |
CYP2C9-substrate:   | 0.924 |
CYP2D6-inhibitor:   | 0.054 |
CYP2D6-substrate:   | 0.93 |
CYP3A4-inhibitor:   | 0.666 |
CYP3A4-substrate:   | 0.675 |
Clearance (CL):   | 4.567 |
Half-life (T1/2):   | 0.251 |
hERG Blockers:   | 0.3 |
Human Hepatotoxicity (H-HT):   | 0.099 |
Drug-inuced Liver Injury (DILI):   | 0.876 |
AMES Toxicity:   | 0.519 |
Rat Oral Acute Toxicity:   | 0.131 |
Maximum Recommended Daily Dose:   | 0.079 |
Skin Sensitization:   | 0.475 |
Carcinogencity:   | 0.068 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.174 |
Respiratory Toxicity:   | 0.236 |
Natural Product ID:   | NPC14958 |
Common Name*:   | Tetramethylscutellarein |
IUPAC Name:   | 5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one |
Synonyms:   | NSC-53908 |
Standard InCHIKey:   | URSUMOWUGDXZHU-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 |
SMILES:   | COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2OC)OC)OC)o1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL75349 |
PubChem CID:   |
96118 |
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 |
---|---|---|---|---|---|---|---|---|
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] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10606602] |
NPO2257 | Oceanapia phillipensis | Species | Phloeodictyidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10654417] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11374950] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11473439] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12141863] |
NPO11059 | Callicarpa japonica | Species | Lamiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[12165300] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | n.a. | Indonesia | n.a. |
PMID[12467611] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | aerial parts | Bangdung, Indonesia | 2000-Aug |
PMID[12608860] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | n.a. | Taiwan | n.a. |
PMID[15104497] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15516765] |
NPO6536 | Marrubium velutinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17287127] |
NPO21944 | Laurencia mariannensis | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18076141] |
NPO10996 | Ferula assa-foetida | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19691312] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20973550] |
NPO5877 | Morus yunnanensis | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22165973] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23507152] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23700450] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23849114] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24310066] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. |
PMID[25433632] |
NPO19152 | Empetrum nigrum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26473275] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. |
PMID[26860358] |
NPO40124 | Erythrina schliebenii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28112509] |
NPO23000 | Zephyranthes carinata | Species | Amaryllidaceae | Eukaryota | Whole Plants | n.a. | n.a. |
PMID[28898076] |
NPO3549 | Euonymus maackii | Species | Celastraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[31713425] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. |
PMID[31861466] |
|
NPO40338 | Salvia tingitana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32182064] |
NPO11059 | Callicarpa japonica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9222055] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO23226 | Satureja montana | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Protoplast | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Fruit Juice | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Leaf | 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 | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Petiole | n.a. | n.a. | Database[FooDB] |
NPO19152 | Empetrum nigrum | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO23141 | Angelica ursina | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8981 | Senecio integerrimus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19929 | Jateorhiza palmata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21807 | Lindera umbellata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5511 | Populus tremula | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | seed | n.a. | Database[MetaboLights] |
NPO19152 | Empetrum nigrum | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO19152 | Empetrum nigrum | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO23226 | Satureja montana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
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] | |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8981 | Senecio integerrimus | 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] |
NPO22462 | Chlorophytum malayense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19929 | Jateorhiza palmata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21807 | Lindera umbellata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5511 | Populus tremula | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3549 | Euonymus maackii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6536 | Marrubium velutinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11059 | Callicarpa japonica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22071 | Gentiana olivieri | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14110 | Marrubium peregrinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23141 | Angelica ursina | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21881 | Stephania succifera | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | 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] |
NPO21807 | Lindera umbellata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19929 | Jateorhiza palmata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8541 | Oryza sativa | Species | Poaceae | 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] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1408 | Cirsium helenioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10996 | Ferula assa-foetida | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5877 | Morus yunnanensis | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10353 | Rauvolfia tetraphylla | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20964 | Picradeniopsis oppositifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO592 | Chroogomphus rutilus | Species | Gomphidiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16275 | Pterocaulon rugosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21140 | Igernella notabilis | Species | Dictyodendrillidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19451 | Salvia prionitis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8981 | Senecio integerrimus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21944 | Laurencia mariannensis | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22137 | Vernonia serratuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7320 | Nicotiana gossei | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21545 | Maytenus guianensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10073 | Clusia torresii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19152 | Empetrum nigrum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22071 | Gentiana olivieri | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5511 | Populus tremula | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11235 | Asplenium nidus | Species | Aspleniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22015 | Clausena indica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6536 | Marrubium velutinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5890 | Astragalus inopinatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11059 | Callicarpa japonica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22395 | Ardisia macrocarpa | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23226 | Satureja montana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20726 | Ophioplocus japonicus | Species | Ophiolepididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14887 | Handroanthus guayacan | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14797 | Orthosiphon aristatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23141 | Angelica ursina | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8541 | Oryza sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21745 | Phleum africanum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1638 | Ulmus laciniata | Species | Ulmaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3549 | Euonymus maackii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21680 | Saussurea triangulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19929 | Jateorhiza palmata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2257 | Oceanapia phillipensis | Species | Phloeodictyidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23101 | Ircinia aruensis | Species | Irciniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22518 | Gnetum cleistostachyum | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21807 | Lindera umbellata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14664 | Stevia salicifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14529 | Asterias rubens | Species | Asteriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22952 | Senecio grandiflorus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22197 | Eriogaster lanestris | Species | Lasiocampidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21384 | Tetraria capillaris | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23062 | Melibe leonina | Species | Dendronotidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23183 | Pinus halepensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22462 | Chlorophytum malayense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20100 | Ephedra lomatolepis | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14110 | Marrubium peregrinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22717 | Pinus thunbergii | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22911 | Enterococcus faecalis | Species | Enterococcaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21881 | Stephania succifera | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22773 | Teucrium alyssifolium | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23000 | Zephyranthes carinata | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2499 | Celmisia petriei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22900 | Orthosiphon stamineus | Species | Lamiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO19787 | NPC14958 | Beverage (juice) | n.a. | 0.074999999 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
NPO19787 | NPC14958 | Beverage (juice) | n.a. | 0.026428572 | 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 |
---|---|---|---|---|---|---|---|---|
NPT111 | Cell Line | K562 | Homo sapiens | IC50 | = | 42000.0 | nM | PMID[461194] |
NPT1315 | Individual Protein | Adenosine A1 receptor | Rattus norvegicus | pKi(uM) | = | -0.11 | n.a. | PMID[461195] |
NPT218 | Individual Protein | Adenosine A3 receptor | Homo sapiens | pKi(uM) | = | -0.65 | n.a. | PMID[461195] |
NPT517 | Cell Line | Panel NCI-60 (60 carcinoma cell lines) | Homo sapiens | GI50 | = | 28000.0 | nM | PMID[461196] |
NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Inhibition | = | 3.23 | % | PMID[461197] |
NPT453 | Cell Line | HT-1080 | Homo sapiens | ED50 | = | 4.5 | ug ml-1 | PMID[461199] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 27.0 | ug ml-1 | PMID[461200] |
NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 10000.0 | nM | PMID[461202] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 9200.0 | nM | PMID[461202] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 29081.0 | nM | PMID[461202] |
NPT484 | Individual Protein | Luciferin 4-monooxygenase | Photinus pyralis | Potency | n.a. | 26854.5 | nM | PMID[461202] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 40550.85 | nM | PMID[461203] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 25234.81 | nM | PMID[461203] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 40550.85 | nM | PMID[461203] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 24434.31 | nM | PMID[461203] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 19010.78 | nM | PMID[461203] |
NPT372 | Cell Line | HOP-92 | Homo sapiens | GI50 | n.a. | 20606.3 | nM | PMID[461203] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 11668.1 | nM | PMID[461203] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 81846.48 | nM | PMID[461203] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 25468.3 | nM | PMID[461203] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 38018.94 | nM | PMID[461203] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 13212.96 | nM | PMID[461203] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 19769.7 | nM | PMID[461203] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 34355.79 | nM | PMID[461203] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 26791.68 | nM | PMID[461203] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 18030.18 | nM | PMID[461203] |
NPT379 | Cell Line | HOP-62 | Homo sapiens | GI50 | n.a. | 21134.89 | nM | PMID[461203] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | GI50 | n.a. | 28183.83 | nM | PMID[461203] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 26302.68 | nM | PMID[461203] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 35237.09 | nM | PMID[461203] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 43954.16 | nM | PMID[461203] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 44977.99 | nM | PMID[461203] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 43752.21 | nM | PMID[461203] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 11324.0 | nM | PMID[461203] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 35974.93 | nM | PMID[461203] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 36812.9 | nM | PMID[461203] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 23659.2 | nM | PMID[461203] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 54827.7 | nM | PMID[461203] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | GI50 | n.a. | 26977.39 | nM | PMID[461203] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 33265.96 | nM | PMID[461203] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 24210.29 | nM | PMID[461203] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 31695.67 | nM | PMID[461203] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 28183.83 | nM | PMID[461203] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 21134.89 | nM | PMID[461203] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 27101.92 | nM | PMID[461203] |
NPT392 | Cell Line | SNB-75 | Homo sapiens | GI50 | n.a. | 26915.35 | nM | PMID[461203] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 16788.04 | nM | PMID[461203] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 32658.78 | nM | PMID[461203] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 32583.67 | nM | PMID[461203] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 31117.16 | nM | PMID[461203] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 37411.06 | nM | PMID[461203] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | n.a. | 37411.06 | nM | PMID[461203] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 17823.79 | nM | PMID[461203] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 24322.04 | nM | PMID[461203] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | GI50 | n.a. | 24043.63 | nM | PMID[461203] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 27478.94 | nM | PMID[461203] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 68706.84 | nM | PMID[461203] |
NPT400 | Cell Line | MDA-MB-435 | Homo sapiens | GI50 | n.a. | 32210.69 | nM | PMID[461203] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 37931.5 | nM | PMID[461203] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 24490.63 | nM | PMID[461203] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 35563.13 | nM | PMID[461203] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 19860.95 | nM | PMID[461203] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 40831.94 | nM | PMID[461203] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 14028.14 | nM | PMID[461203] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 27039.58 | nM | PMID[461203] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 28444.61 | nM | PMID[461203] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 45603.69 | nM | PMID[461203] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 22130.95 | nM | PMID[461203] |
NPT406 | Cell Line | RXF 393 | Homo sapiens | GI50 | n.a. | 30060.76 | nM | PMID[461203] |
NPT101 | Individual Protein | Glucagon-like peptide 1 receptor | Homo sapiens | Potency | n.a. | 3981.1 | nM | PMID[461202] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 16360.1 | nM | PMID[461202] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 25929.0 | nM | PMID[461202] |
NPT160 | Individual Protein | TAR DNA-binding protein 43 | Homo sapiens | Potency | n.a. | 3162.3 | nM | PMID[461202] |
NPT1443 | Individual Protein | Pyruvate dehydrogenase kinase isoform 1 | Homo sapiens | Inhibition | = | -1.52 | % | PMID[461206] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | EC50 | = | 292300.0 | nM | PMID[461207] |
NPT24 | Organism | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | >= | 100000.0 | nM | PMID[461198] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | = | 8.1 | ug ml-1 | PMID[461199] |
NPT2 | Others | Unspecified | IC50 | = | 22000.0 | nM | PMID[461201] | |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 28183.8 | nM | PMID[461202] |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 25118.9 | nM | PMID[461202] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 11689.1 | nM | PMID[461202] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 63095.7 | nM | PMID[461202] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 8275.3 | nM | PMID[461202] |
NPT88 | Organism | Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | = | 93500.0 | nM | PMID[461207] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 390000.0 | nM | PMID[461208] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | = | 390000.0 | nM | PMID[461208] |
NPT1863 | Organism | Staphylococcus saprophyticus | Staphylococcus saprophyticus | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT3599 | Organism | Staphylococcus capitis | Staphylococcus capitis | MIC | = | 390000.0 | nM | PMID[461208] |
NPT5312 | Organism | Staphylococcus warneri | Staphylococcus warneri | MIC | = | 390000.0 | nM | PMID[461208] |
NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT4840 | Organism | Staphylococcus lugdunensis | Staphylococcus lugdunensis | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC | > | 128.0 | ug.mL-1 | PMID[461208] |
NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC | = | 390000.0 | nM | PMID[461208] |
NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | MIC | = | 195000.0 | nM | PMID[461208] |
NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | MIC | = | 390000.0 | nM | PMID[461208] |
NPT1531 | Organism | Enterococcus faecium | Enterococcus faecium | MIC | = | 390000.0 | nM | PMID[461208] |
NPT1531 | Organism | Enterococcus faecium | Enterococcus faecium | MIC | = | 195000.0 | nM | PMID[461208] |
NPT4075 | Organism | Enterococcus avium | Enterococcus avium | MIC | = | 390000.0 | nM | PMID[461208] |
NPT23872 | ORGANISM | Enterococcus casseliflavus | Enterococcus casseliflavus | MIC | = | 390000.0 | nM | PMID[461208] |
NPT3730 | Organism | Enterococcus durans | Enterococcus durans | MIC | = | 195000.0 | nM | PMID[461208] |
NPT4844 | Organism | Enterococcus gallinarum | Enterococcus gallinarum | MIC | = | 195000.0 | nM | PMID[461208] |
☑ 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 NPC14958 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 | NPC215932 |
1.0 | High Similarity | NPC110639 |
1.0 | High Similarity | NPC40818 |
1.0 | High Similarity | NPC106461 |
0.9929 | High Similarity | NPC85233 |
0.9929 | High Similarity | NPC205522 |
0.9857 | High Similarity | NPC283002 |
0.9857 | High Similarity | NPC302408 |
0.9856 | High Similarity | NPC23955 |
0.9789 | High Similarity | NPC69752 |
0.9786 | High Similarity | NPC136278 |
0.9786 | High Similarity | NPC165512 |
0.9784 | High Similarity | NPC70853 |
0.9784 | High Similarity | NPC9966 |
0.972 | High Similarity | NPC201547 |
0.972 | High Similarity | NPC259058 |
0.9718 | High Similarity | NPC10304 |
0.9718 | High Similarity | NPC63256 |
0.9714 | High Similarity | NPC113089 |
0.9712 | High Similarity | NPC124467 |
0.9712 | High Similarity | NPC214919 |
0.9712 | High Similarity | NPC29536 |
0.9653 | High Similarity | NPC226973 |
0.9653 | High Similarity | NPC208043 |
0.965 | High Similarity | NPC238366 |
0.965 | High Similarity | NPC181250 |
0.9586 | High Similarity | NPC134677 |
0.9583 | High Similarity | NPC306821 |
0.9577 | High Similarity | NPC120924 |
0.9577 | High Similarity | NPC310259 |
0.9577 | High Similarity | NPC195919 |
0.9577 | High Similarity | NPC216314 |
0.9577 | High Similarity | NPC231013 |
0.9521 | High Similarity | NPC472408 |
0.9521 | High Similarity | NPC186507 |
0.9521 | High Similarity | NPC183878 |
0.9521 | High Similarity | NPC145379 |
0.9521 | High Similarity | NPC69394 |
0.9521 | High Similarity | NPC22519 |
0.9521 | High Similarity | NPC160951 |
0.9521 | High Similarity | NPC86485 |
0.9521 | High Similarity | NPC274327 |
0.9521 | High Similarity | NPC47781 |
0.9521 | High Similarity | NPC231018 |
0.9521 | High Similarity | NPC255350 |
0.9521 | High Similarity | NPC176775 |
0.9517 | High Similarity | NPC308451 |
0.9514 | High Similarity | NPC328119 |
0.951 | High Similarity | NPC299923 |
0.9507 | High Similarity | NPC471590 |
0.95 | High Similarity | NPC58229 |
0.9456 | High Similarity | NPC128863 |
0.9456 | High Similarity | NPC163780 |
0.9456 | High Similarity | NPC167815 |
0.9456 | High Similarity | NPC50715 |
0.9456 | High Similarity | NPC241774 |
0.9456 | High Similarity | NPC227325 |
0.9456 | High Similarity | NPC196439 |
0.9456 | High Similarity | NPC256612 |
0.9456 | High Similarity | NPC201136 |
0.9456 | High Similarity | NPC122623 |
0.9456 | High Similarity | NPC32557 |
0.9456 | High Similarity | NPC213622 |
0.9456 | High Similarity | NPC146165 |
0.9456 | High Similarity | NPC34725 |
0.9456 | High Similarity | NPC4455 |
0.9456 | High Similarity | NPC2476 |
0.9456 | High Similarity | NPC92659 |
0.9456 | High Similarity | NPC276059 |
0.9456 | High Similarity | NPC138360 |
0.9456 | High Similarity | NPC280339 |
0.9456 | High Similarity | NPC20830 |
0.9456 | High Similarity | NPC183597 |
0.9456 | High Similarity | NPC189960 |
0.9452 | High Similarity | NPC120163 |
0.9452 | High Similarity | NPC292460 |
0.9452 | High Similarity | NPC83508 |
0.9452 | High Similarity | NPC198826 |
0.9452 | High Similarity | NPC275836 |
0.9452 | High Similarity | NPC301323 |
0.9452 | High Similarity | NPC212678 |
0.9452 | High Similarity | NPC293183 |
0.9452 | High Similarity | NPC162313 |
0.9452 | High Similarity | NPC100887 |
0.9452 | High Similarity | NPC131624 |
0.9452 | High Similarity | NPC25270 |
0.9452 | High Similarity | NPC222830 |
0.9452 | High Similarity | NPC156222 |
0.9452 | High Similarity | NPC239128 |
0.9452 | High Similarity | NPC256283 |
0.9452 | High Similarity | NPC71334 |
0.9452 | High Similarity | NPC301123 |
0.9452 | High Similarity | NPC57030 |
0.9452 | High Similarity | NPC166201 |
0.9452 | High Similarity | NPC241498 |
0.9452 | High Similarity | NPC188203 |
0.9452 | High Similarity | NPC187498 |
0.9452 | High Similarity | NPC275722 |
0.9444 | High Similarity | NPC195202 |
0.9444 | High Similarity | NPC261548 |
0.9437 | High Similarity | NPC182842 |
0.9437 | High Similarity | NPC293201 |
0.9392 | High Similarity | NPC178854 |
0.9392 | High Similarity | NPC49824 |
0.9392 | High Similarity | NPC257277 |
0.9388 | High Similarity | NPC75279 |
0.9388 | High Similarity | NPC280937 |
0.9388 | High Similarity | NPC472915 |
0.9388 | High Similarity | NPC476289 |
0.9388 | High Similarity | NPC128961 |
0.9388 | High Similarity | NPC250822 |
0.9388 | High Similarity | NPC276409 |
0.9384 | High Similarity | NPC117579 |
0.9375 | High Similarity | NPC33265 |
0.9375 | High Similarity | NPC62536 |
0.9375 | High Similarity | NPC12200 |
0.9329 | High Similarity | NPC189179 |
0.9329 | High Similarity | NPC203891 |
0.9329 | High Similarity | NPC224137 |
0.9329 | High Similarity | NPC227192 |
0.9329 | High Similarity | NPC110070 |
0.9329 | High Similarity | NPC470402 |
0.9329 | High Similarity | NPC101830 |
0.9329 | High Similarity | NPC93376 |
0.9329 | High Similarity | NPC19097 |
0.9329 | High Similarity | NPC476981 |
0.9329 | High Similarity | NPC75215 |
0.9324 | High Similarity | NPC37392 |
0.9324 | High Similarity | NPC201451 |
0.9324 | High Similarity | NPC44079 |
0.9324 | High Similarity | NPC26227 |
0.9324 | High Similarity | NPC472909 |
0.9324 | High Similarity | NPC208197 |
0.932 | High Similarity | NPC39732 |
0.932 | High Similarity | NPC60972 |
0.932 | High Similarity | NPC142540 |
0.9315 | High Similarity | NPC166753 |
0.9315 | High Similarity | NPC184136 |
0.9315 | High Similarity | NPC50728 |
0.931 | High Similarity | NPC476342 |
0.9296 | High Similarity | NPC185607 |
0.9286 | High Similarity | NPC44573 |
0.9267 | High Similarity | NPC22472 |
0.9267 | High Similarity | NPC104459 |
0.9267 | High Similarity | NPC238405 |
0.9267 | High Similarity | NPC130894 |
0.9267 | High Similarity | NPC18772 |
0.9267 | High Similarity | NPC7846 |
0.9267 | High Similarity | NPC300943 |
0.9267 | High Similarity | NPC191459 |
0.9267 | High Similarity | NPC288669 |
0.9267 | High Similarity | NPC152166 |
0.9267 | High Similarity | NPC18607 |
0.9267 | High Similarity | NPC105242 |
0.9267 | High Similarity | NPC115798 |
0.9267 | High Similarity | NPC25495 |
0.9267 | High Similarity | NPC9609 |
0.9267 | High Similarity | NPC261004 |
0.9267 | High Similarity | NPC19687 |
0.9267 | High Similarity | NPC143828 |
0.9267 | High Similarity | NPC4481 |
0.9267 | High Similarity | NPC176300 |
0.9267 | High Similarity | NPC253634 |
0.9267 | High Similarity | NPC257914 |
0.9267 | High Similarity | NPC204854 |
0.9262 | High Similarity | NPC266960 |
0.9262 | High Similarity | NPC247017 |
0.9262 | High Similarity | NPC98661 |
0.9262 | High Similarity | NPC180340 |
0.9262 | High Similarity | NPC245546 |
0.9262 | High Similarity | NPC472916 |
0.9262 | High Similarity | NPC292107 |
0.9262 | High Similarity | NPC303255 |
0.9262 | High Similarity | NPC474520 |
0.9262 | High Similarity | NPC43243 |
0.9257 | High Similarity | NPC246204 |
0.9252 | High Similarity | NPC262623 |
0.9252 | High Similarity | NPC474170 |
0.9252 | High Similarity | NPC474388 |
0.9252 | High Similarity | NPC472535 |
0.9252 | High Similarity | NPC474663 |
0.9252 | High Similarity | NPC149614 |
0.9252 | High Similarity | NPC198615 |
0.9252 | High Similarity | NPC236769 |
0.9247 | High Similarity | NPC296197 |
0.9247 | High Similarity | NPC223579 |
0.9247 | High Similarity | NPC287101 |
0.9247 | High Similarity | NPC48479 |
0.9247 | High Similarity | NPC183950 |
0.9247 | High Similarity | NPC177298 |
0.9247 | High Similarity | NPC259713 |
0.9247 | High Similarity | NPC17286 |
0.9247 | High Similarity | NPC137062 |
0.9247 | High Similarity | NPC159103 |
0.9247 | High Similarity | NPC216318 |
0.9247 | High Similarity | NPC52005 |
0.9241 | High Similarity | NPC119660 |
0.9241 | High Similarity | NPC117463 |
0.9241 | High Similarity | NPC93034 |
0.9241 | High Similarity | NPC470511 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC14958 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 |
---|---|---|---|
0.9521 | High Similarity | NPD2801 | Approved |
0.9079 | High Similarity | NPD5494 | Approved |
0.9067 | High Similarity | NPD3817 | Phase 2 |
0.8933 | High Similarity | NPD1934 | Approved |
0.8904 | High Similarity | NPD1511 | Approved |
0.8811 | High Similarity | NPD2796 | Approved |
0.8784 | High Similarity | NPD1512 | Approved |
0.8758 | High Similarity | NPD3882 | Suspended |
0.875 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8654 | High Similarity | NPD1247 | Approved |
0.8591 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.85 | High Similarity | NPD3818 | Discontinued |
0.8491 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8491 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8491 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8466 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.8447 | Intermediate Similarity | NPD7054 | Approved |
0.8428 | Intermediate Similarity | NPD3926 | Phase 2 |
0.84 | Intermediate Similarity | NPD6799 | Approved |
0.8395 | Intermediate Similarity | NPD7472 | Approved |
0.8333 | Intermediate Similarity | NPD5402 | Approved |
0.8291 | Intermediate Similarity | NPD919 | Approved |
0.8282 | Intermediate Similarity | NPD7074 | Phase 3 |
0.825 | Intermediate Similarity | NPD6232 | Discontinued |
0.8243 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8243 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8242 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8235 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.8232 | Intermediate Similarity | NPD6797 | Phase 2 |
0.8231 | Intermediate Similarity | NPD1510 | Phase 2 |
0.821 | Intermediate Similarity | NPD7473 | Discontinued |
0.8194 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8188 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8182 | Intermediate Similarity | NPD7251 | Discontinued |
0.8165 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8153 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8153 | Intermediate Similarity | NPD7819 | Suspended |
0.8113 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.811 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8105 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8089 | Intermediate Similarity | NPD6801 | Discontinued |
0.8082 | Intermediate Similarity | NPD1240 | Approved |
0.8077 | Intermediate Similarity | NPD6599 | Discontinued |
0.8027 | Intermediate Similarity | NPD1933 | Approved |
0.8 | Intermediate Similarity | NPD7075 | Discontinued |
0.8 | Intermediate Similarity | NPD920 | Approved |
0.7987 | Intermediate Similarity | NPD3748 | Approved |
0.7973 | Intermediate Similarity | NPD1607 | Approved |
0.7947 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7911 | Intermediate Similarity | NPD7411 | Suspended |
0.7905 | Intermediate Similarity | NPD447 | Suspended |
0.7895 | Intermediate Similarity | NPD1243 | Approved |
0.7885 | Intermediate Similarity | NPD5403 | Approved |
0.7875 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7871 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7871 | Intermediate Similarity | NPD5401 | Approved |
0.7838 | Intermediate Similarity | NPD943 | Approved |
0.7823 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7815 | Intermediate Similarity | NPD2935 | Discontinued |
0.7812 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7784 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD6959 | Discontinued |
0.7742 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7727 | Intermediate Similarity | NPD3750 | Approved |
0.7692 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7687 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7667 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7662 | Intermediate Similarity | NPD2800 | Approved |
0.7651 | Intermediate Similarity | NPD5242 | Approved |
0.7589 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7584 | Intermediate Similarity | NPD2313 | Discontinued |
0.7582 | Intermediate Similarity | NPD1551 | Phase 2 |
0.758 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7578 | Intermediate Similarity | NPD6385 | Approved |
0.7578 | Intermediate Similarity | NPD6386 | Approved |
0.7569 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7561 | Intermediate Similarity | NPD3749 | Approved |
0.755 | Intermediate Similarity | NPD230 | Phase 1 |
0.7548 | Intermediate Similarity | NPD2654 | Approved |
0.7548 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7546 | Intermediate Similarity | NPD5353 | Approved |
0.7544 | Intermediate Similarity | NPD6559 | Discontinued |
0.7532 | Intermediate Similarity | NPD2534 | Approved |
0.7532 | Intermediate Similarity | NPD2533 | Approved |
0.7532 | Intermediate Similarity | NPD2532 | Approved |
0.753 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7516 | Intermediate Similarity | NPD2799 | Discontinued |
0.75 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD2403 | Approved |
0.75 | Intermediate Similarity | NPD7768 | Phase 2 |
0.75 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7485 | Intermediate Similarity | NPD3787 | Discontinued |
0.7483 | Intermediate Similarity | NPD1613 | Approved |
0.7483 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD3226 | Approved |
0.744 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7432 | Intermediate Similarity | NPD2798 | Approved |
0.7423 | Intermediate Similarity | NPD6844 | Discontinued |
0.7419 | Intermediate Similarity | NPD2344 | Approved |
0.7419 | Intermediate Similarity | NPD2346 | Discontinued |
0.7412 | Intermediate Similarity | NPD3751 | Discontinued |
0.7403 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.74 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7397 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7391 | Intermediate Similarity | NPD1653 | Approved |
0.7389 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7375 | Intermediate Similarity | NPD1940 | Clinical (unspecified phase) |
0.7365 | Intermediate Similarity | NPD3266 | Approved |
0.7365 | Intermediate Similarity | NPD3267 | Approved |
0.7363 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7355 | Intermediate Similarity | NPD6099 | Approved |
0.7355 | Intermediate Similarity | NPD6100 | Approved |
0.7347 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7347 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7345 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7317 | Intermediate Similarity | NPD37 | Approved |
0.731 | Intermediate Similarity | NPD17 | Approved |
0.7299 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7294 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.729 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD4965 | Approved |
0.7289 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7289 | Intermediate Similarity | NPD4966 | Approved |
0.7283 | Intermediate Similarity | NPD5953 | Discontinued |
0.7279 | Intermediate Similarity | NPD3972 | Approved |
0.7273 | Intermediate Similarity | NPD6651 | Approved |
0.7267 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7267 | Intermediate Similarity | NPD9494 | Approved |
0.7255 | Intermediate Similarity | NPD4307 | Phase 2 |
0.7248 | Intermediate Similarity | NPD1203 | Approved |
0.7237 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7237 | Intermediate Similarity | NPD3268 | Approved |
0.7233 | Intermediate Similarity | NPD2309 | Approved |
0.7233 | Intermediate Similarity | NPD6190 | Approved |
0.723 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD6234 | Discontinued |
0.72 | Intermediate Similarity | NPD1019 | Discontinued |
0.7197 | Intermediate Similarity | NPD1471 | Phase 3 |
0.719 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7186 | Intermediate Similarity | NPD5019 | Clinical (unspecified phase) |
0.7183 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7183 | Intermediate Similarity | NPD1241 | Discontinued |
0.7179 | Intermediate Similarity | NPD7033 | Discontinued |
0.7172 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7167 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7162 | Intermediate Similarity | NPD1608 | Approved |
0.7162 | Intermediate Similarity | NPD9717 | Approved |
0.7143 | Intermediate Similarity | NPD7390 | Discontinued |
0.7143 | Intermediate Similarity | NPD4357 | Discontinued |
0.7133 | Intermediate Similarity | NPD2797 | Approved |
0.7105 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7099 | Intermediate Similarity | NPD3688 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD3146 | Approved |
0.7095 | Intermediate Similarity | NPD422 | Phase 1 |
0.7079 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7076 | Intermediate Similarity | NPD7229 | Phase 3 |
0.707 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7067 | Intermediate Similarity | NPD3225 | Approved |
0.7063 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7045 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7039 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7025 | Intermediate Similarity | NPD3539 | Phase 1 |
0.7024 | Intermediate Similarity | NPD4288 | Approved |
0.7024 | Intermediate Similarity | NPD5977 | Approved |
0.7024 | Intermediate Similarity | NPD5978 | Approved |
0.7019 | Intermediate Similarity | NPD3887 | Approved |
0.7013 | Intermediate Similarity | NPD411 | Approved |
0.7013 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7013 | Intermediate Similarity | NPD6798 | Discontinued |
0.7007 | Intermediate Similarity | NPD9268 | Approved |
0.7006 | Intermediate Similarity | NPD6280 | Approved |
0.7006 | Intermediate Similarity | NPD6279 | Approved |
0.7006 | Intermediate Similarity | NPD7549 | Discontinued |
0.7005 | Intermediate Similarity | NPD5006 | Approved |
0.7005 | Intermediate Similarity | NPD5005 | Approved |
0.7 | Intermediate Similarity | NPD1652 | Phase 2 |
0.6995 | Remote Similarity | NPD4363 | Phase 3 |
0.6995 | Remote Similarity | NPD4360 | Phase 2 |
0.6994 | Remote Similarity | NPD7004 | Clinical (unspecified phase) |
0.6993 | Remote Similarity | NPD1008 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD2355 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD3540 | Phase 1 |
0.6981 | Remote Similarity | NPD2353 | Approved |
0.698 | Remote Similarity | NPD1610 | Phase 2 |
0.6977 | Remote Similarity | NPD5711 | Approved |
0.6977 | Remote Similarity | NPD5710 | Approved |
0.6954 | Remote Similarity | NPD1876 | Approved |
0.6946 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6946 | Remote Similarity | NPD5890 | Approved |
0.6946 | Remote Similarity | NPD5889 | Approved |
0.6941 | Remote Similarity | NPD6971 | Discontinued |
0.6933 | Remote Similarity | NPD9269 | Phase 2 |
0.6928 | Remote Similarity | NPD2861 | Phase 2 |
0.6923 | Remote Similarity | NPD3142 | Approved |
0.6923 | Remote Similarity | NPD3140 | Approved |
0.6919 | Remote Similarity | NPD8090 | Clinical (unspecified phase) |
0.6914 | Remote Similarity | NPD5307 | Clinical (unspecified phase) |
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.