4,6-Dihydroxy-3-methyl-2-(13-methyltetradecyl)benzoic acid
| Internal ID | 331b62f9-57ba-48c3-861b-8cfcde875f65 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4,6-dihydroxy-3-methyl-2-(13-methyltetradecyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27) |
| InChI Key | SHGANJUZWKBSPW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | + | 0.5622 | 56.22% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6014 | 60.14% |
| P-glycoprotein inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein substrate | - | 0.8157 | 81.57% |
| CYP3A4 substrate | - | 0.5605 | 56.05% |
| CYP2C9 substrate | - | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | + | 0.6142 | 61.42% |
| CYP2C9 inhibition | + | 0.5913 | 59.13% |
| CYP2C19 inhibition | - | 0.5896 | 58.96% |
| CYP2D6 inhibition | - | 0.8194 | 81.94% |
| CYP1A2 inhibition | + | 0.5161 | 51.61% |
| CYP2C8 inhibition | - | 0.9103 | 91.03% |
| CYP inhibitory promiscuity | - | 0.7470 | 74.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7245 | 72.45% |
| Carcinogenicity (trinary) | Non-required | 0.7973 | 79.73% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6528 | 65.28% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6519 | 65.19% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5184 | 51.84% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8439 | 84.39% |
| Acute Oral Toxicity (c) | III | 0.4369 | 43.69% |
| Estrogen receptor binding | + | 0.5944 | 59.44% |
| Androgen receptor binding | + | 0.6962 | 69.62% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.5462 | 54.62% |
| Aromatase binding | - | 0.5960 | 59.60% |
| PPAR gamma | + | 0.8544 | 85.44% |
| Honey bee toxicity | - | 0.9860 | 98.60% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.17% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.61% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.83% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.52% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.71% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.39% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162829582 |
| LOTUS | LTS0241840 |
| wikiData | Q105252953 |