(3S,6E)-3,7,11-trimethyldodeca-1,6,11-trien-3-ol
| Internal ID | ee085646-de6d-477e-8c50-1c48ec5059a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,6E)-3,7,11-trimethyldodeca-1,6,11-trien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,11,16H,1-2,7-10,12H2,3-5H3/b14-11+/t15-/m1/s1 |
| InChI Key | XCQMKMYPKNZRCW-ATGUSINASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.7844 | 78.44% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6559 | 65.59% |
| P-glycoprotein inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein substrate | - | 0.8876 | 88.76% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7899 | 78.99% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.8327 | 83.27% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.8459 | 84.59% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.6497 | 64.97% |
| CYP2C8 inhibition | - | 0.7900 | 79.00% |
| CYP inhibitory promiscuity | - | 0.8653 | 86.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6488 | 64.88% |
| Eye corrosion | - | 0.8062 | 80.62% |
| Eye irritation | + | 0.8104 | 81.04% |
| Skin irritation | + | 0.6732 | 67.32% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4946 | 49.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6299 | 62.99% |
| skin sensitisation | + | 0.8759 | 87.59% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8830 | 88.30% |
| Mitochondrial toxicity | - | 0.8071 | 80.71% |
| Nephrotoxicity | + | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.9106 | 91.06% |
| Estrogen receptor binding | - | 0.9465 | 94.65% |
| Androgen receptor binding | - | 0.8248 | 82.48% |
| Thyroid receptor binding | - | 0.7150 | 71.50% |
| Glucocorticoid receptor binding | - | 0.5647 | 56.47% |
| Aromatase binding | - | 0.7710 | 77.10% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.8658 | 86.58% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9164 | 91.64% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.31% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.74% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.01% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.74% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.33% | 97.29% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.11% | 85.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163001199 |
| LOTUS | LTS0211154 |
| wikiData | Q105325340 |