(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienoic acid
| Internal ID | fb551507-3a49-4aad-9cc0-b5049d5d82a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-15(2)12-19(21)13-17(4)10-6-8-16(3)9-7-11-18(5)14-20(22)23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,22,23)/b16-9+,17-10+,18-14+ |
| InChI Key | ICVDWVDHHWQZLB-OGJIFNPOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.7052 | 70.52% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7377 | 73.77% |
| P-glycoprotein inhibitior | - | 0.7050 | 70.50% |
| P-glycoprotein substrate | - | 0.8267 | 82.67% |
| CYP3A4 substrate | - | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 0.7076 | 70.76% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.6515 | 65.15% |
| Eye irritation | - | 0.7103 | 71.03% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6531 | 65.31% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6705 | 67.05% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.7569 | 75.69% |
| Estrogen receptor binding | - | 0.6177 | 61.77% |
| Androgen receptor binding | - | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | - | 0.5933 | 59.33% |
| Aromatase binding | - | 0.5561 | 55.61% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.8898 | 88.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.96% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.45% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.76% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.43% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.28% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.74% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.42% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.31% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.24% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.91% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57407990 |
| LOTUS | LTS0051005 |
| wikiData | Q105111182 |