2-Hydroxy-16-methyl heptadecanoic acid
| Internal ID | e285912d-efd7-436f-8f4d-3e6ffd420af1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-hydroxy-16-methylheptadecanoic acid |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCCC(C(=O)O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCCC(C(=O)O)O |
| InChI | InChI=1S/C18H36O3/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21) |
| InChI Key | XMMODWGMKHUZQW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H36O3 |
| Molecular Weight | 300.50 g/mol |
| Exact Mass | 300.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 2-hydroxy-16-methyl heptadecanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | - | 0.5822 | 58.22% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9648 | 96.48% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6726 | 67.26% |
| P-glycoprotein inhibitior | - | 0.8608 | 86.08% |
| P-glycoprotein substrate | - | 0.9396 | 93.96% |
| CYP3A4 substrate | - | 0.6545 | 65.45% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9513 | 95.13% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | - | 0.9282 | 92.82% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.6656 | 66.56% |
| CYP2C8 inhibition | - | 0.9934 | 99.34% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7675 | 76.75% |
| Eye corrosion | + | 0.4742 | 47.42% |
| Eye irritation | + | 0.7410 | 74.10% |
| Skin irritation | - | 0.7226 | 72.26% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5287 | 52.87% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6357 | 63.57% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6228 | 62.28% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | III | 0.5860 | 58.60% |
| Estrogen receptor binding | - | 0.7925 | 79.25% |
| Androgen receptor binding | - | 0.7356 | 73.56% |
| Thyroid receptor binding | + | 0.7837 | 78.37% |
| Glucocorticoid receptor binding | - | 0.5514 | 55.14% |
| Aromatase binding | - | 0.7977 | 79.77% |
| PPAR gamma | + | 0.8539 | 85.39% |
| Honey bee toxicity | - | 0.9875 | 98.75% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8076 | 80.76% |
| Fish aquatic toxicity | + | 0.8844 | 88.44% |
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 | 95.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.42% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.38% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.12% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.28% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.97% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.40% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.01% | 93.31% |
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 | 18780363 |
| LOTUS | LTS0038883 |
| wikiData | Q104254317 |