5,6,7-Trihydroxy-2-(4-hydroxyphenoxy)chromen-4-one
| Internal ID | fb3f7ebd-29c7-424d-bd1d-2f64cc7707f9 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 5,6,7-trihydroxy-2-(4-hydroxyphenoxy)chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1O)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1O)OC2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O |
| InChI | InChI=1S/C15H10O7/c16-7-1-3-8(4-2-7)21-12-6-9(17)13-11(22-12)5-10(18)14(19)15(13)20/h1-6,16,18-20H |
| InChI Key | ABOYWHFIYLNFAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10O7 |
| Molecular Weight | 302.23 g/mol |
| Exact Mass | 302.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7950 | 79.50% |
| Caco-2 | - | 0.5969 | 59.69% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5357 | 53.57% |
| OATP2B1 inhibitior | + | 0.5628 | 56.28% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.8527 | 85.27% |
| MATE1 inhibitior | + | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein substrate | - | 0.9509 | 95.09% |
| CYP3A4 substrate | + | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.6772 | 67.72% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.6877 | 68.77% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9136 | 91.36% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | + | 0.6640 | 66.40% |
| CYP2C8 inhibition | + | 0.6193 | 61.93% |
| CYP inhibitory promiscuity | - | 0.7019 | 70.19% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.9452 | 94.52% |
| Skin irritation | + | 0.5101 | 51.01% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7443 | 74.43% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7495 | 74.95% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.4075 | 40.75% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | + | 0.9211 | 92.11% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.8875 | 88.75% |
| Aromatase binding | + | 0.8322 | 83.22% |
| PPAR gamma | + | 0.8562 | 85.62% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 | 99.07% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.87% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.54% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 94.97% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.27% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.54% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.41% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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