Methyl 8-hydroxy-2-(2-hydroxypropyl)-7-methoxy-4-oxochromene-5-carboxylate
| Internal ID | 221aaba5-7152-49ee-805f-1d23fa62ea85 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 8-hydroxy-2-(2-hydroxypropyl)-7-methoxy-4-oxochromene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O7/c1-7(16)4-8-5-10(17)12-9(15(19)21-3)6-11(20-2)13(18)14(12)22-8/h5-7,16,18H,4H2,1-3H3 |
| InChI Key | FOHOTYGWIQNHKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9098 | 90.98% |
| Caco-2 | + | 0.7058 | 70.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6043 | 60.43% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.8032 | 80.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6140 | 61.40% |
| P-glycoprotein inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein substrate | - | 0.6603 | 66.03% |
| CYP3A4 substrate | - | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8206 | 82.06% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.9471 | 94.71% |
| CYP2C19 inhibition | - | 0.9500 | 95.00% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.5538 | 55.38% |
| CYP2C8 inhibition | - | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | + | 0.5237 | 52.37% |
| Skin irritation | - | 0.8370 | 83.70% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.5864 | 58.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7343 | 73.43% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5485 | 54.85% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.5254 | 52.54% |
| Thyroid receptor binding | - | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.6787 | 67.87% |
| Aromatase binding | + | 0.7712 | 77.12% |
| PPAR gamma | + | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9221 | 92.21% |
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 | 98.06% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.49% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.70% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.52% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.74% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.39% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.61% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.42% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.88% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.87% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.56% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814772 |
| LOTUS | LTS0097926 |
| wikiData | Q104166623 |