2-Oxophytanic acid
| Internal ID | 3e7a68e5-e0d0-4454-92cf-b377984782be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 3,7,11,15-tetramethyl-2-oxohexadecanoic acid |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O |
| SMILES (Isomeric) | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O |
| InChI | InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23) |
| InChI Key | CQJGVSCAFSXDSB-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C20H38O3 |
| Molecular Weight | 326.50 g/mol |
| Exact Mass | 326.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 22008-47-5 |
| 3,7,11,15-tetramethyl-2-oxohexadecanoic acid |
| 2-Oxophytanate |
| Hexadecanoic acid, 3,7,11,15-tetramethyl-2-oxo- |
| SCHEMBL924903 |
| CHEBI:18168 |
| DTXSID60944613 |
| LMPR0104010016 |
| Q27102865 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | + | 0.6174 | 61.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8270 | 82.70% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5505 | 55.05% |
| P-glycoprotein inhibitior | - | 0.8489 | 84.89% |
| P-glycoprotein substrate | - | 0.8648 | 86.48% |
| CYP3A4 substrate | - | 0.6565 | 65.65% |
| CYP2C9 substrate | + | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.8069 | 80.69% |
| CYP2C19 inhibition | - | 0.9166 | 91.66% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8062 | 80.62% |
| CYP2C8 inhibition | - | 0.9849 | 98.49% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.7394 | 73.94% |
| Eye corrosion | + | 0.8010 | 80.10% |
| Eye irritation | + | 0.7016 | 70.16% |
| Skin irritation | - | 0.7088 | 70.88% |
| Skin corrosion | - | 0.9867 | 98.67% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6786 | 67.86% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7576 | 75.76% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6886 | 68.86% |
| Acute Oral Toxicity (c) | III | 0.8973 | 89.73% |
| Estrogen receptor binding | - | 0.5812 | 58.12% |
| Androgen receptor binding | - | 0.8388 | 83.88% |
| Thyroid receptor binding | + | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | - | 0.5210 | 52.10% |
| Aromatase binding | - | 0.5521 | 55.21% |
| PPAR gamma | + | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.9886 | 98.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 92.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.22% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.93% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.17% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.06% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.63% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 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 | 3082203 |
| LOTUS | LTS0250844 |
| wikiData | Q27102865 |