6-hydroxy-7-methyl-2H-chromen-2-one
| Internal ID | 7afdd9a3-9609-4bf7-bab7-76000ed56479 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins |
| IUPAC Name | 6-hydroxy-7-methylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O3/c1-6-4-9-7(5-8(6)11)2-3-10(12)13-9/h2-5,11H,1H3 |
| InChI Key | JSKYRABEGKTTPD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H8O3 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6-hydroxy-7-methylchromen-2-one |
| 6-Hydroxy-7-methylesculetin |
| CHEMBL457962 |
| SCHEMBL27678755 |
| CHEBI:229030 |
| AKOS006279207 |
| AP-383/40724447 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8219 | 82.19% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7878 | 78.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9839 | 98.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein substrate | - | 0.9524 | 95.24% |
| CYP3A4 substrate | - | 0.6814 | 68.14% |
| CYP2C9 substrate | - | 0.6642 | 66.42% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.5194 | 51.94% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | + | 0.7359 | 73.59% |
| CYP2C8 inhibition | - | 0.9162 | 91.62% |
| CYP inhibitory promiscuity | - | 0.8537 | 85.37% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | + | 0.9749 | 97.49% |
| Skin irritation | + | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8528 | 85.28% |
| Micronuclear | + | 0.8018 | 80.18% |
| Hepatotoxicity | - | 0.6823 | 68.23% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6533 | 65.33% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | - | 0.6844 | 68.44% |
| Androgen receptor binding | + | 0.5535 | 55.35% |
| Thyroid receptor binding | - | 0.7613 | 76.13% |
| Glucocorticoid receptor binding | - | 0.6344 | 63.44% |
| Aromatase binding | - | 0.6563 | 65.63% |
| PPAR gamma | + | 0.5795 | 57.95% |
| Honey bee toxicity | - | 0.9801 | 98.01% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9476 | 94.76% |
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 | 94.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.42% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.78% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.63% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.55% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.21% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.42% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
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