7-Hydroxy-3-(4-hydroxyphenyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
| Internal ID | f5f4d05f-4b1c-460f-91de-bf90092e182c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O)O |
| InChI | InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3 |
| InChI Key | VFMRFSLRPVKHES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8357 | 83.57% |
| Caco-2 | - | 0.7313 | 73.13% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | + | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5404 | 54.04% |
| P-glycoprotein inhibitior | - | 0.6626 | 66.26% |
| P-glycoprotein substrate | - | 0.7827 | 78.27% |
| CYP3A4 substrate | + | 0.6031 | 60.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.7109 | 71.09% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.6917 | 69.17% |
| CYP inhibitory promiscuity | - | 0.5648 | 56.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.7453 | 74.53% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6064 | 60.64% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.6965 | 69.65% |
| Androgen receptor binding | + | 0.7324 | 73.24% |
| Thyroid receptor binding | + | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | + | 0.7619 | 76.19% |
| Aromatase binding | + | 0.5892 | 58.92% |
| PPAR gamma | + | 0.6654 | 66.54% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.55% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.52% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.60% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.41% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.26% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.56% | 97.36% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.64% | 95.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.14% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.57% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.30% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.73% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.17% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162851837 |
| LOTUS | LTS0275816 |
| wikiData | Q104199321 |