CID 10378473
| Internal ID | 250abb89-4f67-4214-8373-e4ca639881e3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones |
| IUPAC Name | 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)[13C]2=COC3=C([13C]2=O)C=CC(=[13CH]3)O |
| InChI | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/i8+1,14+1,16+1 |
| InChI Key | HKQYGTCOTHHOMP-OPOMHRLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O4 |
| Molecular Weight | 271.24 g/mol |
| Exact Mass | 271.08362337 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8197 | 81.97% |
| OATP2B1 inhibitior | - | 0.5884 | 58.84% |
| OATP1B1 inhibitior | + | 0.9459 | 94.59% |
| OATP1B3 inhibitior | + | 0.9964 | 99.64% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7152 | 71.52% |
| P-glycoprotein inhibitior | - | 0.7771 | 77.71% |
| P-glycoprotein substrate | - | 0.8976 | 89.76% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | + | 0.5087 | 50.87% |
| CYP2C9 inhibition | + | 0.8332 | 83.32% |
| CYP2C19 inhibition | + | 0.9484 | 94.84% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | + | 0.9476 | 94.76% |
| CYP2C8 inhibition | + | 0.5786 | 57.86% |
| CYP inhibitory promiscuity | + | 0.7172 | 71.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | + | 0.8028 | 80.28% |
| Skin irritation | - | 0.5763 | 57.63% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6958 | 69.58% |
| Micronuclear | + | 0.8759 | 87.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9693 | 96.93% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5707 | 57.07% |
| Acute Oral Toxicity (c) | III | 0.7017 | 70.17% |
| Estrogen receptor binding | + | 0.9745 | 97.45% |
| Androgen receptor binding | + | 0.9622 | 96.22% |
| Thyroid receptor binding | + | 0.7936 | 79.36% |
| Glucocorticoid receptor binding | + | 0.7699 | 76.99% |
| Aromatase binding | + | 0.8777 | 87.77% |
| PPAR gamma | + | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8912 | 89.12% |
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 | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.96% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.61% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.28% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.98% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.32% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.62% | 91.71% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.68% | 95.53% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.39% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.09% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.83% | 96.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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