(9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid
| Internal ID | 98869b8f-3b9a-418e-af2d-53458056c241 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (9Z,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O5/c19-14-10-9-12-17(21)15-16(20)11-7-5-3-1-2-4-6-8-13-18(22)23/h5,7,9,12,15,19,21H,1-4,6,8,10-11,13-14H2,(H,22,23)/b7-5-,12-9+,17-15- |
| InChI Key | LFTUCYCUYUJMJB-YXCOHMLOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| 130523-93-2 |
| 14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid |
| (9Z,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid |
| SCHEMBL5361180 |
| CHEBI:177569 |
| DTXSID101168359 |
| (Z,E,Z)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid |
| (9z,13z,15e)-14,18-dihydroxy-12-keto-9,13,15octadecatrienoic acid |
| (9Z,13Z,15E)-14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid |
| 9,13,15-Octadecatrienoic acid, 14,18-dihydroxy-12-oxo-, (Z,E,Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8410 | 84.10% |
| Caco-2 | - | 0.8027 | 80.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8851 | 88.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7152 | 71.52% |
| P-glycoprotein inhibitior | - | 0.7466 | 74.66% |
| P-glycoprotein substrate | - | 0.9009 | 90.09% |
| CYP3A4 substrate | - | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8906 | 89.06% |
| CYP2C8 inhibition | - | 0.8011 | 80.11% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7359 | 73.59% |
| Eye corrosion | - | 0.7940 | 79.40% |
| Eye irritation | + | 0.8799 | 87.99% |
| Skin irritation | - | 0.8290 | 82.90% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9397 | 93.97% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7385 | 73.85% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | + | 0.6207 | 62.07% |
| Androgen receptor binding | - | 0.5858 | 58.58% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | - | 0.6082 | 60.82% |
| Aromatase binding | - | 0.5576 | 55.76% |
| PPAR gamma | + | 0.8170 | 81.70% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5569 | 55.69% |
| Fish aquatic toxicity | + | 0.6762 | 67.62% |
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 | 96.58% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 90.00% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.70% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.30% | 92.26% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6438613 |
| LOTUS | LTS0265231 |
| wikiData | Q77513850 |