5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one
| Internal ID | bdd4ed69-4dfc-40f6-a63e-5fb47cd7c11c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O10/c1-14-24(40-2)13-27-30(31(14)39)23(38)12-26(41-27)16-5-8-19(34)18(9-16)28-20(35)10-21(36)29-22(37)11-25(42-32(28)29)15-3-6-17(33)7-4-15/h3-13,33-36,39H,1-2H3 |
| InChI Key | SBVCRXPCFLLKHO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H22O10 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/bb9a9340-83f1-11ee-8db7-b94eb09dbd09.jpg "2D Structure of 5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9325 | 93.25% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8148 | 81.48% |
| OATP2B1 inhibitior | + | 0.5762 | 57.62% |
| OATP1B1 inhibitior | - | 0.3678 | 36.78% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8642 | 86.42% |
| P-glycoprotein inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein substrate | + | 0.5239 | 52.39% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | + | 0.5831 | 58.31% |
| CYP2C9 inhibition | + | 0.6590 | 65.90% |
| CYP2C19 inhibition | + | 0.6234 | 62.34% |
| CYP2D6 inhibition | - | 0.7411 | 74.11% |
| CYP1A2 inhibition | + | 0.6533 | 65.33% |
| CYP2C8 inhibition | + | 0.9057 | 90.57% |
| CYP inhibitory promiscuity | + | 0.6726 | 67.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6328 | 63.28% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8590 | 85.90% |
| Skin irritation | - | 0.7256 | 72.56% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6492 | 64.92% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9458 | 94.58% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8607 | 86.07% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | + | 0.8775 | 87.75% |
| Androgen receptor binding | + | 0.9238 | 92.38% |
| Thyroid receptor binding | + | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.5711 | 57.11% |
| PPAR gamma | + | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9066 | 90.66% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.09% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.96% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.24% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.59% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.41% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.99% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.37% | 91.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.73% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.56% | 93.65% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.55% | 91.71% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.97% | 85.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.96% | 95.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.90% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.63% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.21% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162851300 |
| LOTUS | LTS0160836 |
| wikiData | Q105249744 |