3,7,11-Trimethyldodeca-1,6,9,11-tetraen-3-ol
| Internal ID | 13f96422-cf91-4e1a-a337-d0ca3ded6571 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,7,11-trimethyldodeca-1,6,9,11-tetraen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6-7,9,11,16H,1-2,8,10,12H2,3-5H3 |
| InChI Key | UNWOAULNQCFIRQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 58851-29-9 |
| DTXSID20787285 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8029 | 80.29% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | - | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| 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 | - | 0.8011 | 80.11% |
| CYP inhibitory promiscuity | - | 0.8653 | 86.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6488 | 64.88% |
| Eye corrosion | - | 0.8062 | 80.62% |
| Eye irritation | + | 0.8939 | 89.39% |
| Skin irritation | + | 0.6732 | 67.32% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4446 | 44.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5674 | 56.74% |
| skin sensitisation | + | 0.8759 | 87.59% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8830 | 88.30% |
| Mitochondrial toxicity | - | 0.8071 | 80.71% |
| Nephrotoxicity | + | 0.6194 | 61.94% |
| Acute Oral Toxicity (c) | III | 0.9106 | 91.06% |
| Estrogen receptor binding | - | 0.8580 | 85.80% |
| Androgen receptor binding | - | 0.8369 | 83.69% |
| Thyroid receptor binding | - | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | - | 0.4934 | 49.34% |
| Aromatase binding | - | 0.6432 | 64.32% |
| PPAR gamma | + | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 89.94% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.00% | 90.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.33% | 99.43% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.00% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.15% | 96.95% |
| PubChem | 71363778 |
| LOTUS | LTS0175874 |
| wikiData | Q82753926 |