9-hydroxy-10E,14Z-octadecadien-12-ynoic acid
| Internal ID | ff2eca96-3063-40c6-a6aa-301c043160b1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid |
| SMILES (Canonical) | CCCC=CC#CC=CC(CCCCCCCC(=O)O)O |
| SMILES (Isomeric) | CCC/C=C\C#C/C=C/C(CCCCCCCC(=O)O)O |
| InChI | InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+ |
| InChI Key | DFVZVNJGUDAZDP-UZWKOAOVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| 10,14-Octadecadien-12-ynoic acid, 9-hydroxy-, (E,Z)- |
| CHEMBL1956878 |
| SCHEMBL20548400 |
| (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid |
| CHEBI:187091 |
| LMFA02000192 |
| 10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6001 | 60.01% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.8975 | 89.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6576 | 65.76% |
| P-glycoprotein inhibitior | - | 0.8284 | 82.84% |
| P-glycoprotein substrate | - | 0.8614 | 86.14% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8447 | 84.47% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | - | 0.8700 | 87.00% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | + | 0.5608 | 56.08% |
| CYP2C8 inhibition | - | 0.9067 | 90.67% |
| CYP inhibitory promiscuity | - | 0.8588 | 85.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7135 | 71.35% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.5774 | 57.74% |
| Eye irritation | - | 0.8577 | 85.77% |
| Skin irritation | - | 0.5716 | 57.16% |
| Skin corrosion | - | 0.6067 | 60.67% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4060 | 40.60% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | + | 0.5234 | 52.34% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8002 | 80.02% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7417 | 74.17% |
| Acute Oral Toxicity (c) | III | 0.4088 | 40.88% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | - | 0.8772 | 87.72% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.6409 | 64.09% |
| Aromatase binding | - | 0.5627 | 56.27% |
| PPAR gamma | + | 0.7991 | 79.91% |
| Honey bee toxicity | - | 0.9506 | 95.06% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9190 | 91.90% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.48% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.00% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.66% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.94% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.27% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.82% | 92.26% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.55% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.43% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.67% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5312835 |
| LOTUS | LTS0073875 |
| wikiData | Q77423070 |