kaempferol 5-O-beta-L-glucopyranoside
| Internal ID | b4748dae-86db-48c4-99e7-8dd6d9e856b0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m0/s1 |
| InChI Key | ZSDLSQASILNAAH-YGXKTJSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| CHEBI:75805 |
| Q27145556 |
| 3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl beta-L-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.9548 | 95.48% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5986 | 59.86% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5310 | 53.10% |
| P-glycoprotein inhibitior | - | 0.7151 | 71.51% |
| P-glycoprotein substrate | - | 0.7271 | 72.71% |
| CYP3A4 substrate | + | 0.6037 | 60.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.8585 | 85.85% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7866 | 78.66% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5620 | 56.20% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.7196 | 71.96% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7762 | 77.62% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7733 | 77.33% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | - | 0.4901 | 49.01% |
| Glucocorticoid receptor binding | + | 0.6298 | 62.98% |
| Aromatase binding | + | 0.6660 | 66.60% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.8218 | 82.18% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.07% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.19% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.90% | 95.64% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.30% | 95.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.13% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.08% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.82% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.33% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.09% | 97.09% |
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