5,7-Dihydroxy-6-(7-hydroxy-2-oxochromen-8-yl)-2-(4-hydroxyphenyl)chromen-4-one
| Internal ID | ee010f14-ce8a-4e29-abbc-45d940d2eaad |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 5,7-dihydroxy-6-(7-hydroxy-2-oxochromen-8-yl)-2-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H14O8/c25-13-5-1-11(2-6-13)17-9-15(27)20-18(31-17)10-16(28)21(23(20)30)22-14(26)7-3-12-4-8-19(29)32-24(12)22/h1-10,25-26,28,30H |
| InChI Key | VWTICXYJGDWYDN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H14O8 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8963 | 89.63% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7865 | 78.65% |
| OATP2B1 inhibitior | + | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | - | 0.3058 | 30.58% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | - | 0.6168 | 61.68% |
| P-glycoprotein substrate | - | 0.8201 | 82.01% |
| CYP3A4 substrate | + | 0.5296 | 52.96% |
| CYP2C9 substrate | + | 0.5173 | 51.73% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6410 | 64.10% |
| CYP2C9 inhibition | + | 0.7866 | 78.66% |
| CYP2C19 inhibition | - | 0.7409 | 74.09% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.8754 | 87.54% |
| CYP2C8 inhibition | + | 0.8387 | 83.87% |
| CYP inhibitory promiscuity | - | 0.7613 | 76.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5992 | 59.92% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9033 | 90.33% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8001 | 80.01% |
| Acute Oral Toxicity (c) | II | 0.6595 | 65.95% |
| Estrogen receptor binding | + | 0.9248 | 92.48% |
| Androgen receptor binding | + | 0.9173 | 91.73% |
| Thyroid receptor binding | + | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | + | 0.8402 | 84.02% |
| Aromatase binding | + | 0.7122 | 71.22% |
| PPAR gamma | + | 0.8981 | 89.81% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9583 | 95.83% |
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 | 98.79% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.30% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.81% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.36% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 92.06% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.70% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.31% | 95.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.48% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.75% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.33% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.06% | 91.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.79% | 91.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.87% | 89.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.83% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.85% | 95.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.21% | 96.21% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.80% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.60% | 86.92% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.57% | 90.48% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.19% | 98.11% |
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 | 101217503 |
| LOTUS | LTS0118248 |
| wikiData | Q105298267 |