Methyl 3-hydroxy-2-tetradecyloctadecanoate
| Internal ID | 6a26f5f0-5e4a-4c53-bece-ba7faf4c45c2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | methyl 3-hydroxy-2-tetradecyloctadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC)O |
| InChI | InChI=1S/C33H66O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)31(33(35)36-3)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-32,34H,4-30H2,1-3H3 |
| InChI Key | NCKLMYIJGWLHIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H66O3 |
| Molecular Weight | 510.90 g/mol |
| Exact Mass | 510.50119596 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 14.60 |
| Atomic LogP (AlogP) | 10.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 29 |
| 3-Hydroxy-2-tetradecyloctadecanoic acid methyl ester |
| 17369-87-8 |
| Methyl 3-hydroxy-2-tetradecyloctadecanoate # |
| Octadecanoic acid, 3-hydroxy-2-tetradecyl-, methyl ester |
| NCKLMYIJGWLHIF-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.6534 | 65.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.8909 | 89.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6164 | 61.64% |
| P-glycoprotein inhibitior | - | 0.5164 | 51.64% |
| P-glycoprotein substrate | - | 0.8342 | 83.42% |
| CYP3A4 substrate | - | 0.5282 | 52.82% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.9420 | 94.20% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.6651 | 66.51% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Non-required | 0.6875 | 68.75% |
| Eye corrosion | - | 0.5548 | 55.48% |
| Eye irritation | + | 0.6286 | 62.86% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6935 | 69.35% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5339 | 53.39% |
| skin sensitisation | + | 0.4725 | 47.25% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8876 | 88.76% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5201 | 52.01% |
| Acute Oral Toxicity (c) | III | 0.4931 | 49.31% |
| Estrogen receptor binding | + | 0.5673 | 56.73% |
| Androgen receptor binding | - | 0.4947 | 49.47% |
| Thyroid receptor binding | - | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | - | 0.5970 | 59.70% |
| Aromatase binding | - | 0.5899 | 58.99% |
| PPAR gamma | - | 0.4852 | 48.52% |
| Honey bee toxicity | - | 0.9737 | 97.37% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6423 | 64.23% |
| Fish aquatic toxicity | + | 0.8183 | 81.83% |
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 | 97.75% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.95% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.10% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.27% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.76% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.54% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.28% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.50% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.38% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.97% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.02% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.87% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.82% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.78% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.15% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.66% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.40% | 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 | 537337 |
| LOTUS | LTS0022993 |
| wikiData | Q105177245 |