7-Hydroxy-6-methoxy-3-(6-methoxy-2-oxochromen-7-yl)oxychromen-2-one
| Internal ID | 6ef19a11-4f92-4b54-93a3-a1f94528ef66 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-6-methoxy-3-(6-methoxy-2-oxochromen-7-yl)oxychromen-2-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O)OC |
| InChI | InChI=1S/C20H14O8/c1-24-15-6-11-7-18(20(23)28-13(11)8-12(15)21)26-17-9-14-10(5-16(17)25-2)3-4-19(22)27-14/h3-9,21H,1-2H3 |
| InChI Key | DBMXZBRRYCUSNN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H14O8 |
| Molecular Weight | 382.30 g/mol |
| Exact Mass | 382.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7132 | 71.32% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4800 | 48.00% |
| P-glycoprotein inhibitior | + | 0.8401 | 84.01% |
| P-glycoprotein substrate | - | 0.8145 | 81.45% |
| CYP3A4 substrate | - | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.8283 | 82.83% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.8154 | 81.54% |
| CYP2C9 inhibition | - | 0.9305 | 93.05% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | + | 0.5247 | 52.47% |
| CYP2C8 inhibition | - | 0.5872 | 58.72% |
| CYP inhibitory promiscuity | - | 0.8380 | 83.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5597 | 55.97% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.7724 | 77.24% |
| Skin irritation | - | 0.6765 | 67.65% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6403 | 64.03% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8216 | 82.16% |
| skin sensitisation | - | 0.9190 | 91.90% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5751 | 57.51% |
| Acute Oral Toxicity (c) | II | 0.6147 | 61.47% |
| Estrogen receptor binding | + | 0.9441 | 94.41% |
| Androgen receptor binding | + | 0.6442 | 64.42% |
| Thyroid receptor binding | + | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.8683 | 86.83% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.8441 | 84.41% |
| Honey bee toxicity | - | 0.9075 | 90.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.9228 | 92.28% |
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 | 96.27% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.78% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.89% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.96% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.70% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.47% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 81.21% | 90.71% |
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