2,3-Dihydroxyoctadec-2-enoic acid
| Internal ID | 81d74729-9b86-4b8a-af69-ae449d789455 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2,3-dihydroxyoctadec-2-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=C(C(=O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=C(C(=O)O)O)O |
| InChI | InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h19-20H,2-15H2,1H3,(H,21,22) |
| InChI Key | NXVZDSCEUVMQOC-UHFFFAOYSA-N |
| Popularity | 54 references in papers |
| Molecular Formula | C18H34O4 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| 74662-65-0 |
| dihydroxyoctadecenoic acid |
| SCHEMBL561405 |
| DTXSID70824811 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8468 | 84.68% |
| Caco-2 | - | 0.5247 | 52.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.7593 | 75.93% |
| P-glycoprotein inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein substrate | - | 0.9304 | 93.04% |
| CYP3A4 substrate | - | 0.6982 | 69.82% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8204 | 82.04% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | - | 0.5366 | 53.66% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8620 | 86.20% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9559 | 95.59% |
| Eye irritation | + | 0.9337 | 93.37% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7192 | 71.92% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6702 | 67.02% |
| skin sensitisation | - | 0.7679 | 76.79% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.8298 | 82.98% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | IV | 0.6570 | 65.70% |
| Estrogen receptor binding | - | 0.6882 | 68.82% |
| Androgen receptor binding | - | 0.6378 | 63.78% |
| Thyroid receptor binding | + | 0.7012 | 70.12% |
| Glucocorticoid receptor binding | - | 0.5867 | 58.67% |
| Aromatase binding | - | 0.7824 | 78.24% |
| PPAR gamma | + | 0.8455 | 84.55% |
| Honey bee toxicity | - | 0.9971 | 99.71% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7084 | 70.84% |
| Fish aquatic toxicity | + | 0.9566 | 95.66% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.44% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.62% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.13% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.42% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.02% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.87% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.06% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71403936 |
| LOTUS | LTS0243202 |
| wikiData | Q82808349 |