9,10-Octadecadienoic acid
| Internal ID | bdfd34f2-2fff-4caf-88da-26327a1379aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | octadeca-9,10-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8,10H,2-7,11-17H2,1H3,(H,19,20) |
| InChI Key | MIUGEKCBUJPQFK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 4643-94-1 |
| DTXSID30884097 |
| RefChem:107529 |
| DTXCID901023567 |
| SCHEMBL9128942 |
| MIUGEKCBUJPQFK-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7052 | 70.52% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.5465 | 54.65% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.7966 | 79.66% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6793 | 67.93% |
| P-glycoprotein inhibitior | - | 0.8664 | 86.64% |
| P-glycoprotein substrate | - | 0.9362 | 93.62% |
| CYP3A4 substrate | - | 0.6425 | 64.25% |
| CYP2C9 substrate | + | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.9014 | 90.14% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.8458 | 84.58% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6450 | 64.50% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3712 | 37.12% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7866 | 78.66% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5509 | 55.09% |
| Acute Oral Toxicity (c) | IV | 0.8289 | 82.89% |
| Estrogen receptor binding | - | 0.5663 | 56.63% |
| Androgen receptor binding | - | 0.8304 | 83.04% |
| Thyroid receptor binding | + | 0.7195 | 71.95% |
| Glucocorticoid receptor binding | - | 0.8292 | 82.92% |
| Aromatase binding | - | 0.7981 | 79.81% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.9928 | 99.28% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7945 | 79.45% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 97.03% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.48% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.05% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.88% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.77% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.51% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.97% | 93.56% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.38% | 92.26% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.35% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.72% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.68% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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