9,12-Octadecadienoate
| Internal ID | 808962a1-a935-4fb5-9423-f4c98dba664f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (9E,12E)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)[O-] |
| SMILES (Isomeric) | CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-] |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6+,10-9+ |
| InChI Key | OYHQOLUKZRVURQ-AVQMFFATSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31O2- |
| Molecular Weight | 279.40 g/mol |
| Exact Mass | 279.232405227 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| BDBM22336 |
| sodium (9E,12E)-octadeca-9,12-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.6201 | 62.01% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.8301 | 83.01% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | - | 0.4362 | 43.62% |
| OATP1B3 inhibitior | + | 0.8092 | 80.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5686 | 56.86% |
| P-glycoprotein inhibitior | - | 0.8702 | 87.02% |
| P-glycoprotein substrate | - | 0.9387 | 93.87% |
| CYP3A4 substrate | - | 0.6260 | 62.60% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.9638 | 96.38% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9320 | 93.20% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | + | 0.7438 | 74.38% |
| CYP2C8 inhibition | - | 0.8772 | 87.72% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6120 | 61.20% |
| Carcinogenicity (trinary) | Non-required | 0.6856 | 68.56% |
| Eye corrosion | + | 0.9798 | 97.98% |
| Eye irritation | + | 0.9075 | 90.75% |
| Skin irritation | + | 0.8349 | 83.49% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4609 | 46.09% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | + | 0.5866 | 58.66% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8870 | 88.70% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6308 | 63.08% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | - | 0.4798 | 47.98% |
| Androgen receptor binding | - | 0.8509 | 85.09% |
| Thyroid receptor binding | + | 0.6327 | 63.27% |
| Glucocorticoid receptor binding | - | 0.7922 | 79.22% |
| Aromatase binding | - | 0.7229 | 72.29% |
| PPAR gamma | + | 0.8956 | 89.56% |
| Honey bee toxicity | - | 0.9924 | 99.24% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8578 | 85.78% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 97.83% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.80% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.97% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.70% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.42% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.19% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.92% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.43% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.87% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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