Methyl 3-hydroxy-5-methylbenzoate
| Internal ID | e3ed76c5-a082-4fc0-bfba-cac6b1b83321 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | methyl 3-hydroxy-5-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1)O)C(=O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)O)C(=O)OC |
| InChI | InChI=1S/C9H10O3/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5,10H,1-2H3 |
| InChI Key | PBUWDSBWYMQASI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2615-71-6 |
| Methyl 5-hydroxy-3-methylbenzoate |
| 3-Hydroxy-5-methyl-benzoic acid methyl ester |
| Methyl3-hydroxy-5-methylbenzoate |
| methyl 3-hydroxy-5-methyl-benzoate |
| Benzoic acid, 3-hydroxy-5-methyl-, methyl ester |
| SCHEMBL2259905 |
| DTXSID80558478 |
| PBUWDSBWYMQASI-UHFFFAOYSA-N |
| CAA61571 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7348 | 73.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9306 | 93.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein substrate | - | 0.9808 | 98.08% |
| CYP3A4 substrate | - | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.9831 | 98.31% |
| CYP2C19 inhibition | - | 0.9652 | 96.52% |
| CYP2D6 inhibition | - | 0.9752 | 97.52% |
| CYP1A2 inhibition | - | 0.7368 | 73.68% |
| CYP2C8 inhibition | - | 0.7140 | 71.40% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5739 | 57.39% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | + | 0.7340 | 73.40% |
| Eye irritation | + | 0.9735 | 97.35% |
| Skin irritation | + | 0.8054 | 80.54% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6073 | 60.73% |
| Micronuclear | - | 0.6026 | 60.26% |
| Hepatotoxicity | + | 0.6834 | 68.34% |
| skin sensitisation | - | 0.9182 | 91.82% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | III | 0.8475 | 84.75% |
| Estrogen receptor binding | - | 0.8490 | 84.90% |
| Androgen receptor binding | - | 0.7823 | 78.23% |
| Thyroid receptor binding | - | 0.8929 | 89.29% |
| Glucocorticoid receptor binding | - | 0.8890 | 88.90% |
| Aromatase binding | - | 0.8612 | 86.12% |
| PPAR gamma | - | 0.8374 | 83.74% |
| Honey bee toxicity | - | 0.9593 | 95.93% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7966 | 79.66% |
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 | 89.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.95% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.40% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.19% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.51% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14288744 |
| LOTUS | LTS0270366 |
| wikiData | Q82440801 |