3-Hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid
| Internal ID | 2988dca2-5ad9-4065-a778-aa52de236f30 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-5-8(11(13)14)6(2)10(15-4)7(3)9(5)12/h12H,1-4H3,(H,13,14) |
| InChI Key | UOGXUISJRFPYNW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.6646 | 66.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9136 | 91.36% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.9820 | 98.20% |
| CYP3A4 substrate | - | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9377 | 93.77% |
| CYP2C9 inhibition | - | 0.9542 | 95.42% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6330 | 63.30% |
| Carcinogenicity (trinary) | Non-required | 0.7299 | 72.99% |
| Eye corrosion | - | 0.6919 | 69.19% |
| Eye irritation | + | 0.9486 | 94.86% |
| Skin irritation | - | 0.5489 | 54.89% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7552 | 75.52% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7947 | 79.47% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7217 | 72.17% |
| Acute Oral Toxicity (c) | II | 0.7091 | 70.91% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7844 | 78.44% |
| Thyroid receptor binding | - | 0.7386 | 73.86% |
| Glucocorticoid receptor binding | - | 0.6068 | 60.68% |
| Aromatase binding | - | 0.8257 | 82.57% |
| PPAR gamma | - | 0.8315 | 83.15% |
| Honey bee toxicity | - | 0.9773 | 97.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.94% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.10% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.16% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146683483 |
| LOTUS | LTS0022521 |
| wikiData | Q105276359 |