7-Hydroxy-8-(7-hydroxy-2-oxochromen-3-yl)chromen-2-one
| Internal ID | 023092c1-3133-4433-9037-b301bf479e9c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids |
| IUPAC Name | 7-hydroxy-8-(7-hydroxy-2-oxochromen-3-yl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10O6/c19-11-4-1-10-7-12(18(22)23-14(10)8-11)16-13(20)5-2-9-3-6-15(21)24-17(9)16/h1-8,19-20H |
| InChI Key | BXHOOISUHNRJMT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H10O6 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.8301 | 83.01% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8669 | 86.69% |
| OATP2B1 inhibitior | - | 0.6925 | 69.25% |
| OATP1B1 inhibitior | + | 0.7032 | 70.32% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7008 | 70.08% |
| P-glycoprotein inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | - | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.8169 | 81.69% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.8772 | 87.72% |
| CYP2C9 inhibition | + | 0.9373 | 93.73% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.8881 | 88.81% |
| CYP2C8 inhibition | + | 0.4495 | 44.95% |
| CYP inhibitory promiscuity | - | 0.8423 | 84.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6774 | 67.74% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | + | 0.8241 | 82.41% |
| Skin irritation | + | 0.5287 | 52.87% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8343 | 83.43% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4552 | 45.52% |
| Acute Oral Toxicity (c) | II | 0.7014 | 70.14% |
| Estrogen receptor binding | + | 0.8722 | 87.22% |
| Androgen receptor binding | + | 0.9231 | 92.31% |
| Thyroid receptor binding | - | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.9040 | 90.40% |
| Aromatase binding | + | 0.8151 | 81.51% |
| PPAR gamma | + | 0.8801 | 88.01% |
| Honey bee toxicity | - | 0.8987 | 89.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 95.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.13% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.52% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.30% | 80.78% |
| CHEMBL3194 | P02766 | Transthyretin | 87.44% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.35% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.75% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.21% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.36% | 85.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.88% | 98.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.64% | 98.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.21% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85842550 |
| LOTUS | LTS0151457 |
| wikiData | Q104948015 |