Dodecanoic acid, 3,7,11-trimethyl-10-oxo-
| Internal ID | 83701a8c-e33d-421d-90d8-6121721c3fcf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,7,11-trimethyl-10-oxododecanoic acid |
| SMILES (Canonical) | CC(C)C(=O)CCC(C)CCCC(C)CC(=O)O |
| SMILES (Isomeric) | CC(C)C(=O)CCC(C)CCCC(C)CC(=O)O |
| InChI | InChI=1S/C15H28O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h11-13H,5-10H2,1-4H3,(H,17,18) |
| InChI Key | ADXMPKRQVCZMLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 137761-18-3 |
| DTXSID90453122 |
| RefChem:339477 |
| DTXCID50403941 |
| 3,7,11-TRIMETHYL-10-OXODODECANOIC ACID |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.6951 | 69.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8416 | 84.16% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5657 | 56.57% |
| P-glycoprotein inhibitior | - | 0.9196 | 91.96% |
| P-glycoprotein substrate | - | 0.8938 | 89.38% |
| CYP3A4 substrate | - | 0.6195 | 61.95% |
| CYP2C9 substrate | + | 0.6594 | 65.94% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9215 | 92.15% |
| CYP2C9 inhibition | - | 0.8783 | 87.83% |
| CYP2C19 inhibition | - | 0.9452 | 94.52% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.7751 | 77.51% |
| CYP2C8 inhibition | - | 0.9868 | 98.68% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6815 | 68.15% |
| Carcinogenicity (trinary) | Non-required | 0.7973 | 79.73% |
| Eye corrosion | + | 0.7979 | 79.79% |
| Eye irritation | + | 0.7797 | 77.97% |
| Skin irritation | - | 0.6547 | 65.47% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7357 | 73.57% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6645 | 66.45% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7327 | 73.27% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.8801 | 88.01% |
| Estrogen receptor binding | - | 0.6802 | 68.02% |
| Androgen receptor binding | - | 0.7895 | 78.95% |
| Thyroid receptor binding | - | 0.5057 | 50.57% |
| Glucocorticoid receptor binding | - | 0.7319 | 73.19% |
| Aromatase binding | - | 0.6926 | 69.26% |
| PPAR gamma | - | 0.7422 | 74.22% |
| Honey bee toxicity | - | 0.9612 | 96.12% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.80% | 97.06% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.30% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.69% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.03% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.77% | 91.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.06% | 97.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11043372 |
| LOTUS | LTS0106584 |
| wikiData | Q82274145 |