Tricinonoic acid
| Internal ID | 2ebd896d-d0db-4770-ae62-d0d2305e8dce |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E)-4-methylidene-10-oxo-7-propan-2-ylundec-5-enoic acid |
| SMILES (Canonical) | CC(C)C(CCC(=O)C)C=CC(=C)CCC(=O)O |
| SMILES (Isomeric) | CC(C)C(CCC(=O)C)/C=C/C(=C)CCC(=O)O |
| InChI | InChI=1S/C15H24O3/c1-11(2)14(9-7-13(4)16)8-5-12(3)6-10-15(17)18/h5,8,11,14H,3,6-7,9-10H2,1-2,4H3,(H,17,18)/b8-5+ |
| InChI Key | YHPXMAOELHYYDQ-VMPITWQZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Compound NP-016517 |
| AKOS040738605 |
| BS-1415 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.5546 | 55.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5854 | 58.54% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4919 | 49.19% |
| P-glycoprotein inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein substrate | - | 0.8404 | 84.04% |
| CYP3A4 substrate | - | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.7995 | 79.95% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5715 | 57.15% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.5922 | 59.22% |
| Eye irritation | + | 0.6330 | 63.30% |
| Skin irritation | + | 0.6869 | 68.69% |
| Skin corrosion | - | 0.7890 | 78.90% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4498 | 44.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.7150 | 71.50% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9165 | 91.65% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4828 | 48.28% |
| Acute Oral Toxicity (c) | III | 0.7166 | 71.66% |
| Estrogen receptor binding | - | 0.6960 | 69.60% |
| Androgen receptor binding | - | 0.8660 | 86.60% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | - | 0.4780 | 47.80% |
| Aromatase binding | - | 0.7923 | 79.23% |
| PPAR gamma | - | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9310 | 93.10% |
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 | 96.46% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.67% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.10% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.64% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.07% | 97.25% |
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 | 132353260 |
| LOTUS | LTS0089132 |
| wikiData | Q77425340 |