(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid
| Internal ID | 39749796-ca9d-46f7-93e2-42c6f37017ba |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC[C@@H]([C@@H](CCCCCCCCCCCCCC)C(=O)O)O |
| InChI | InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/t30-,31+/m1/s1 |
| InChI Key | CUEQHYJSSUSIFI-JSOSNVBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H64O3 |
| Molecular Weight | 496.80 g/mol |
| Exact Mass | 496.48554590 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 14.30 |
| Atomic LogP (AlogP) | 10.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.7185 | 71.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7412 | 74.12% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9527 | 95.27% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5969 | 59.69% |
| P-glycoprotein inhibitior | - | 0.5811 | 58.11% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | - | 0.6456 | 64.56% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.8555 | 85.55% |
| CYP2C9 inhibition | - | 0.7718 | 77.18% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | - | 0.5572 | 55.72% |
| CYP2C8 inhibition | - | 0.9735 | 97.35% |
| CYP inhibitory promiscuity | - | 0.8966 | 89.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7219 | 72.19% |
| Eye corrosion | - | 0.6629 | 66.29% |
| Eye irritation | + | 0.6938 | 69.38% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.8457 | 84.57% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7162 | 71.62% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.6370 | 63.70% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7319 | 73.19% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6519 | 65.19% |
| Estrogen receptor binding | - | 0.4892 | 48.92% |
| Androgen receptor binding | - | 0.5420 | 54.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6209 | 62.09% |
| Aromatase binding | - | 0.6079 | 60.79% |
| PPAR gamma | + | 0.6247 | 62.47% |
| Honey bee toxicity | - | 0.9929 | 99.29% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5067 | 50.67% |
| Fish aquatic toxicity | + | 0.8859 | 88.59% |
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 | 96.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.62% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.42% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.40% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.47% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.02% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.81% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.62% | 85.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.65% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.21% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.84% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.51% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.45% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.47% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878943 |
| LOTUS | LTS0004383 |
| wikiData | Q104970206 |