(2,3,6-Trihydroxy-4-methylcyclohexyl) 2-hydroxy-6-methylbenzoate
| Internal ID | 7d1d6862-a9c8-44d2-8469-cb36a13167b7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters |
| IUPAC Name | (2,3,6-trihydroxy-4-methylcyclohexyl) 2-hydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1CC(C(C(C1O)O)OC(=O)C2=C(C=CC=C2O)C)O |
| SMILES (Isomeric) | CC1CC(C(C(C1O)O)OC(=O)C2=C(C=CC=C2O)C)O |
| InChI | InChI=1S/C15H20O6/c1-7-4-3-5-9(16)11(7)15(20)21-14-10(17)6-8(2)12(18)13(14)19/h3-5,8,10,12-14,16-19H,6H2,1-2H3 |
| InChI Key | VGBCTBWNONOTSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8877 | 88.77% |
| Caco-2 | - | 0.7249 | 72.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein substrate | - | 0.7696 | 76.96% |
| CYP3A4 substrate | + | 0.5886 | 58.86% |
| CYP2C9 substrate | + | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.9202 | 92.02% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.5267 | 52.67% |
| CYP2C8 inhibition | - | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8142 | 81.42% |
| Skin irritation | - | 0.6443 | 64.43% |
| Skin corrosion | - | 0.8513 | 85.13% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7692 | 76.92% |
| Micronuclear | + | 0.5901 | 59.01% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6440 | 64.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8897 | 88.97% |
| Acute Oral Toxicity (c) | III | 0.7544 | 75.44% |
| Estrogen receptor binding | - | 0.6154 | 61.54% |
| Androgen receptor binding | - | 0.6363 | 63.63% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | - | 0.6525 | 65.25% |
| Aromatase binding | - | 0.7001 | 70.01% |
| PPAR gamma | - | 0.6227 | 62.27% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.74% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.11% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 56681397 |
| LOTUS | LTS0196305 |
| wikiData | Q104199347 |