3E,5E-tridecadienoic acid
| Internal ID | 1934f3ce-4a7a-4fcf-b408-09b26845db4e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (3E,5E)-trideca-3,5-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,2-7,12H2,1H3,(H,14,15)/b9-8+,11-10+ |
| InChI Key | PTYZGNZCLHAQEB-BNFZFUHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| (3E,5E)-trideca-3,5-dienoic acid |
| 3E,5E-tridecadienoic acid |
| C13:2n-8,10 |
| SCHEMBL17192373 |
| CHEBI:73719 |
| LMFA01030244 |
| Q27144066 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9255 | 92.55% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.7206 | 72.06% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7898 | 78.98% |
| OATP1B3 inhibitior | - | 0.3385 | 33.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein substrate | - | 0.9619 | 96.19% |
| CYP3A4 substrate | - | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | + | 0.7956 | 79.56% |
| CYP2C8 inhibition | - | 0.9092 | 90.92% |
| CYP inhibitory promiscuity | - | 0.9581 | 95.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6435 | 64.35% |
| Carcinogenicity (trinary) | Non-required | 0.7545 | 75.45% |
| Eye corrosion | + | 0.9799 | 97.99% |
| Eye irritation | + | 0.9829 | 98.29% |
| Skin irritation | + | 0.9126 | 91.26% |
| Skin corrosion | + | 0.5196 | 51.96% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5146 | 51.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5124 | 51.24% |
| skin sensitisation | + | 0.8240 | 82.40% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8396 | 83.96% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4552 | 45.52% |
| Acute Oral Toxicity (c) | IV | 0.5527 | 55.27% |
| Estrogen receptor binding | - | 0.4918 | 49.18% |
| Androgen receptor binding | - | 0.5897 | 58.97% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | - | 0.5958 | 59.58% |
| Aromatase binding | - | 0.5996 | 59.96% |
| PPAR gamma | + | 0.8508 | 85.08% |
| Honey bee toxicity | - | 0.9943 | 99.43% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8550 | 85.50% |
| Fish aquatic toxicity | + | 0.9446 | 94.46% |
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 | 95.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.49% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.86% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.18% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.35% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.92% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.82% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5312396 |
| LOTUS | LTS0120376 |
| wikiData | Q27144066 |