Dodecatrienyl oleate
| Internal ID | 91ffcf2a-c5e2-4983-96f0-ff31fb554c64 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | dodeca-1,3,5-trienyl (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h14,16-17,21,23,25,27,29H,3-13,15,18-20,22,24,26,28H2,1-2H3/b17-16-,21-14?,25-23?,29-27? |
| InChI Key | HGHVPEOQLRZKEK-YLNODQMDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 10.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5818 | 58.18% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.6923 | 69.23% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8016 | 80.16% |
| OATP1B3 inhibitior | + | 0.8468 | 84.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | + | 0.6234 | 62.34% |
| P-glycoprotein substrate | - | 0.9113 | 91.13% |
| CYP3A4 substrate | - | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9321 | 93.21% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | + | 0.6453 | 64.53% |
| CYP2C8 inhibition | - | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.7995 | 79.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6802 | 68.02% |
| Eye corrosion | + | 0.9807 | 98.07% |
| Eye irritation | - | 0.5444 | 54.44% |
| Skin irritation | + | 0.6412 | 64.12% |
| Skin corrosion | - | 0.9844 | 98.44% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | + | 0.9090 | 90.90% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9880 | 98.80% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5774 | 57.74% |
| Acute Oral Toxicity (c) | III | 0.7450 | 74.50% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | - | 0.5474 | 54.74% |
| Thyroid receptor binding | - | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | - | 0.6953 | 69.53% |
| Aromatase binding | - | 0.7200 | 72.00% |
| PPAR gamma | - | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.9718 | 97.18% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.9353 | 93.53% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 98.15% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.79% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.57% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.93% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.78% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.45% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.54% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.14% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.41% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.05% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.52% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.05% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 129775745 |
| LOTUS | LTS0154170 |
| wikiData | Q104375755 |