9,11-Octadecadienoic acid, 13-oxo-, methyl ester, (9Z,11E)-
| Internal ID | 7a1dc576-ce97-4bd7-a714-644bd884c558 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | methyl (9Z,11E)-13-oxooctadeca-9,11-dienoate |
| SMILES (Canonical) | CCCCCC(=O)C=CC=CCCCCCCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC |
| InChI | InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+ |
| InChI Key | HUDBAHZLUKDZOP-GDVMHIJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| SCHEMBL14040617 |
| 9,11-Octadecadienoic acid, 13-oxo-, methyl ester, (9Z,11E)- |
| methyl 13-oxo-cis,trans-9,11-octadecadienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8664 | 86.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6028 | 60.28% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8608 | 86.08% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6136 | 61.36% |
| P-glycoprotein inhibitior | - | 0.6408 | 64.08% |
| P-glycoprotein substrate | - | 0.8440 | 84.40% |
| CYP3A4 substrate | - | 0.5174 | 51.74% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.9488 | 94.88% |
| CYP2C9 inhibition | - | 0.9326 | 93.26% |
| CYP2C19 inhibition | - | 0.9309 | 93.09% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.6453 | 64.53% |
| CYP2C8 inhibition | - | 0.6940 | 69.40% |
| CYP inhibitory promiscuity | - | 0.8471 | 84.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.7303 | 73.03% |
| Eye corrosion | + | 0.6744 | 67.44% |
| Eye irritation | + | 0.6146 | 61.46% |
| Skin irritation | - | 0.7051 | 70.51% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7016 | 70.16% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | + | 0.5154 | 51.54% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8006 | 80.06% |
| Estrogen receptor binding | - | 0.7985 | 79.85% |
| Androgen receptor binding | - | 0.7012 | 70.12% |
| Thyroid receptor binding | - | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | - | 0.5542 | 55.42% |
| Aromatase binding | - | 0.8019 | 80.19% |
| PPAR gamma | - | 0.6320 | 63.20% |
| Honey bee toxicity | - | 0.9632 | 96.32% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.9453 | 94.53% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 | 98.69% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.47% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.95% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.91% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.74% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.77% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.51% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.57% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.57% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.73% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.48% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.33% | 98.03% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.21% | 86.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.51% | 97.21% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.40% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.25% | 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 | 6440647 |
| LOTUS | LTS0027485 |
| wikiData | Q105033732 |