Methyl-(10R)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate
| Internal ID | b6eced8f-adc6-4aec-bbb2-d9308d955a2b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hepoxilins |
| IUPAC Name | methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1 |
| InChI Key | PCSYHGQVLFQXBT-RLETZYLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 10R-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid methyl esther |
| Methyl-10R-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosa-(5,8,14)-trienoate |
| LMFA03090014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9075 | 90.75% |
| Caco-2 | - | 0.5857 | 58.57% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4696 | 46.96% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | - | 0.3549 | 35.49% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4645 | 46.45% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7737 | 77.37% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.7729 | 77.29% |
| CYP2C19 inhibition | - | 0.5752 | 57.52% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.7334 | 73.34% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.8322 | 83.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8315 | 83.15% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.5728 | 57.28% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3627 | 36.27% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7019 | 70.19% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6571 | 65.71% |
| Acute Oral Toxicity (c) | III | 0.4737 | 47.37% |
| Estrogen receptor binding | + | 0.6360 | 63.60% |
| Androgen receptor binding | - | 0.8238 | 82.38% |
| Thyroid receptor binding | - | 0.6722 | 67.22% |
| Glucocorticoid receptor binding | - | 0.5823 | 58.23% |
| Aromatase binding | - | 0.7083 | 70.83% |
| PPAR gamma | + | 0.5183 | 51.83% |
| Honey bee toxicity | - | 0.9081 | 90.81% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 | 98.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.72% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.74% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.65% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.92% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.59% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.78% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.53% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.56% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.86% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.81% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.74% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.61% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.23% | 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 | 11089430 |
| LOTUS | LTS0049290 |
| wikiData | Q105205987 |