3-Hydroxy-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 43dae3b7-8768-4bed-b826-ff2c8f67dd5f |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-5-methylphenyl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O5/c1-8-3-10(16)6-12(4-8)20-15(19)14-9(2)5-11(17)7-13(14)18/h3-7,16-18H,1-2H3 |
| InChI Key | LRMGCIMCOOHPQA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL470647 |
| 3-hydroxy-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate |
| SCHEMBL22799168 |
| benzoic acid, 2,4-dihydroxy-6-methyl-, 3-hydroxy-5-methylphenyl ester |
| InChI=1/C15H14O5/c1-8-3-10(16)6-12(4-8)20-15(19)14-9(2)5-11(17)7-13(14)18/h3-7,16-18H,1-2H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.6339 | 63.39% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9032 | 90.32% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.9584 | 95.84% |
| OATP1B3 inhibitior | + | 0.8713 | 87.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein substrate | - | 0.9716 | 97.16% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.6519 | 65.19% |
| CYP2C9 inhibition | + | 0.6840 | 68.40% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | + | 0.5765 | 57.65% |
| CYP2C8 inhibition | - | 0.7590 | 75.90% |
| CYP inhibitory promiscuity | + | 0.5902 | 59.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7582 | 75.82% |
| Carcinogenicity (trinary) | Non-required | 0.7582 | 75.82% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.9664 | 96.64% |
| Skin irritation | - | 0.6922 | 69.22% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6474 | 64.74% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8103 | 81.03% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5272 | 52.72% |
| Acute Oral Toxicity (c) | III | 0.7551 | 75.51% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.5586 | 55.86% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | + | 0.8239 | 82.39% |
| Aromatase binding | + | 0.7513 | 75.13% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.6906 | 69.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 94.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.96% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.60% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.54% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.75% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.25% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.33% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 83.00% | 90.71% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 82.06% | 95.70% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.66% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 643441 |
| LOTUS | LTS0142123 |
| wikiData | Q103813523 |