(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
| Internal ID | 8c68a193-88d1-46f2-b11b-57853bdad050 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H60O3/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/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30-,31+/m1/s1 |
| InChI Key | NDUUSTFBIHIKBB-JSOSNVBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H60O3 |
| Molecular Weight | 492.80 g/mol |
| Exact Mass | 492.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 10.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.7529 | 75.29% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8724 | 87.24% |
| P-glycoprotein inhibitior | - | 0.4408 | 44.08% |
| P-glycoprotein substrate | - | 0.9304 | 93.04% |
| CYP3A4 substrate | - | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.7972 | 79.72% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | + | 0.5718 | 57.18% |
| CYP2C8 inhibition | - | 0.9362 | 93.62% |
| CYP inhibitory promiscuity | - | 0.8282 | 82.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7131 | 71.31% |
| Eye corrosion | - | 0.7615 | 76.15% |
| Eye irritation | - | 0.7157 | 71.57% |
| Skin irritation | - | 0.6767 | 67.67% |
| Skin corrosion | - | 0.8803 | 88.03% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4757 | 47.57% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.5700 | 57.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8042 | 80.42% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7234 | 72.34% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.6710 | 67.10% |
| Androgen receptor binding | + | 0.6314 | 63.14% |
| Thyroid receptor binding | - | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | - | 0.5299 | 52.99% |
| Aromatase binding | - | 0.6397 | 63.97% |
| PPAR gamma | + | 0.6006 | 60.06% |
| Honey bee toxicity | - | 0.9876 | 98.76% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6284 | 62.84% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.83% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.41% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.73% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.61% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.60% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.62% | 85.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.73% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.63% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.60% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.21% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.19% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.42% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.06% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.83% | 97.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.12% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162892808 |
| LOTUS | LTS0155602 |
| wikiData | Q105177724 |