5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)chromen-4-one
| Internal ID | 9591d2a6-e41f-4f2d-a70c-16b403cf010d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,18,20-23,25-29H,1-2H3 |
| InChI Key | CRNCYSFSFVTUFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8737 | 87.37% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6738 | 67.38% |
| OATP2B1 inhibitior | + | 0.5892 | 58.92% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9789 | 97.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein inhibitior | - | 0.5870 | 58.70% |
| P-glycoprotein substrate | - | 0.6636 | 66.36% |
| CYP3A4 substrate | + | 0.6006 | 60.06% |
| CYP2C9 substrate | - | 0.6460 | 64.60% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.6881 | 68.81% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.6279 | 62.79% |
| CYP2D6 inhibition | - | 0.8224 | 82.24% |
| CYP1A2 inhibition | + | 0.6449 | 64.49% |
| CYP2C8 inhibition | + | 0.7297 | 72.97% |
| CYP inhibitory promiscuity | + | 0.6337 | 63.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | - | 0.6703 | 67.03% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5265 | 52.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9236 | 92.36% |
| Acute Oral Toxicity (c) | III | 0.5642 | 56.42% |
| Estrogen receptor binding | + | 0.7099 | 70.99% |
| Androgen receptor binding | + | 0.6920 | 69.20% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | + | 0.7347 | 73.47% |
| Honey bee toxicity | - | 0.7392 | 73.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8561 | 85.61% |
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 | 99.27% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.87% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.91% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.35% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.58% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.68% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 84.32% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.46% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.43% | 96.09% |
| PubChem | 85122694 |
| LOTUS | LTS0179333 |
| wikiData | Q104968608 |