5-Hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
| Internal ID | 1ae4bddb-c92e-42d9-ad55-894b525c6ceb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H32O4/c1-3-4-5-6-7-8-9-11-16(20,13-17)12-10-14(2)15(18)19/h14,17,20H,3-13H2,1-2H3,(H,18,19) |
| InChI Key | CXPGERDAOAFZJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H32O4 |
| Molecular Weight | 288.42 g/mol |
| Exact Mass | 288.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | + | 0.5236 | 52.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8385 | 83.85% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7748 | 77.48% |
| P-glycoprotein inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein substrate | - | 0.8041 | 80.41% |
| CYP3A4 substrate | - | 0.6151 | 61.51% |
| CYP2C9 substrate | - | 0.5577 | 55.77% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7479 | 74.79% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.9184 | 91.84% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.6423 | 64.23% |
| CYP2C8 inhibition | - | 0.9457 | 94.57% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7720 | 77.20% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.5801 | 58.01% |
| Skin irritation | - | 0.8512 | 85.12% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6470 | 64.70% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5559 | 55.59% |
| skin sensitisation | - | 0.7018 | 70.18% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8576 | 85.76% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5535 | 55.35% |
| Acute Oral Toxicity (c) | IV | 0.4978 | 49.78% |
| Estrogen receptor binding | - | 0.6272 | 62.72% |
| Androgen receptor binding | - | 0.5470 | 54.70% |
| Thyroid receptor binding | + | 0.7686 | 76.86% |
| Glucocorticoid receptor binding | + | 0.6038 | 60.38% |
| Aromatase binding | - | 0.7184 | 71.84% |
| PPAR gamma | + | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.9892 | 98.92% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5329 | 53.29% |
| Fish aquatic toxicity | + | 0.8237 | 82.37% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.64% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.67% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.80% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.64% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.76% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.33% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.58% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.35% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.05% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.22% | 92.08% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.87% | 92.26% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.04% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.57% | 99.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.29% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.53% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.93% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.03% | 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 | 85317391 |
| LOTUS | LTS0199123 |
| wikiData | Q104971970 |