2-Hydroxy-4-methoxy-3-methyl-6-undecylbenzoic acid
| Internal ID | c2014d51-32c9-4878-acfc-bc81737c86f7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-hydroxy-4-methoxy-3-methyl-6-undecylbenzoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)OC |
| SMILES (Isomeric) | CCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)OC |
| InChI | InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(24-3)15(2)19(21)18(16)20(22)23/h14,21H,4-13H2,1-3H3,(H,22,23) |
| InChI Key | WLPLVYBAMNYYSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | + | 0.7700 | 77.00% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein inhibitior | - | 0.6832 | 68.32% |
| P-glycoprotein substrate | - | 0.7139 | 71.39% |
| CYP3A4 substrate | - | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 0.6382 | 63.82% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | + | 0.5374 | 53.74% |
| CYP2C9 inhibition | - | 0.5795 | 57.95% |
| CYP2C19 inhibition | + | 0.5460 | 54.60% |
| CYP2D6 inhibition | - | 0.7945 | 79.45% |
| CYP1A2 inhibition | - | 0.5525 | 55.25% |
| CYP2C8 inhibition | + | 0.7110 | 71.10% |
| CYP inhibitory promiscuity | - | 0.6021 | 60.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7534 | 75.34% |
| Carcinogenicity (trinary) | Non-required | 0.7668 | 76.68% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.5965 | 59.65% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4027 | 40.27% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5069 | 50.69% |
| skin sensitisation | - | 0.6077 | 60.77% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5114 | 51.14% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7419 | 74.19% |
| Acute Oral Toxicity (c) | II | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | + | 0.5959 | 59.59% |
| Thyroid receptor binding | + | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | + | 0.5905 | 59.05% |
| PPAR gamma | + | 0.8914 | 89.14% |
| Honey bee toxicity | - | 0.9826 | 98.26% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5720 | 57.20% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 95.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.06% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.01% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.86% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.72% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.40% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.32% | 90.20% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.15% | 89.63% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.32% | 94.42% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.97% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.57% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.98% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
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 | 14861193 |
| LOTUS | LTS0001320 |
| wikiData | Q105308147 |