7-Hydroxy-4-oxo-2-phenylchromen-5-olate
| Internal ID | 9562963a-041d-4a35-989a-2b90003ade34 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 7-hydroxy-4-oxo-2-phenylchromen-5-olate |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-] |
| InChI | InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 |
| InChI Key | RTIXKCRFFJGDFG-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C15H9O4- |
| Molecular Weight | 253.23 g/mol |
| Exact Mass | 253.05008376 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | + | 0.9036 | 90.36% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | - | 0.7024 | 70.24% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9891 | 98.91% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.6346 | 63.46% |
| P-glycoprotein substrate | - | 0.9434 | 94.34% |
| CYP3A4 substrate | - | 0.5669 | 56.69% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | + | 0.7644 | 76.44% |
| CYP2C9 inhibition | + | 0.7119 | 71.19% |
| CYP2C19 inhibition | + | 0.5965 | 59.65% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | + | 0.9021 | 90.21% |
| CYP2C8 inhibition | + | 0.6572 | 65.72% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | + | 0.9780 | 97.80% |
| Skin irritation | + | 0.5810 | 58.10% |
| Skin corrosion | - | 0.9890 | 98.90% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8004 | 80.04% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9271 | 92.71% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.7105 | 71.05% |
| Estrogen receptor binding | + | 0.9743 | 97.43% |
| Androgen receptor binding | + | 0.8924 | 89.24% |
| Thyroid receptor binding | + | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | + | 0.9427 | 94.27% |
| Aromatase binding | + | 0.9264 | 92.64% |
| PPAR gamma | + | 0.9459 | 94.59% |
| Honey bee toxicity | - | 0.8513 | 85.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8544 | 85.44% |
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 | 97.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.40% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.03% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 81.94% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.59% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.42% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
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compound!
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