(7S,11S)-3,7,11,15-Tetramethyl-2-hexadecene-1-ol
| Internal ID | ab6df70d-9160-4f06-a860-709d22545f9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C |
| SMILES (Isomeric) | C[C@H](CCC[C@H](C)CCC/C(=C/CO)/C)CCCC(C)C |
| InChI | InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1 |
| InChI Key | BOTWFXYSPFMFNR-PFIWFTBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H40O |
| Molecular Weight | 296.50 g/mol |
| Exact Mass | 296.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| AKOS015914151 |
| (7S,11S)-3,7,11,15-Tetramethyl-2-hexadecene-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8322 | 83.22% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5576 | 55.76% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5296 | 52.96% |
| P-glycoprotein inhibitior | - | 0.8620 | 86.20% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | - | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.9088 | 90.88% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.9687 | 96.87% |
| CYP inhibitory promiscuity | - | 0.7650 | 76.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | + | 0.5325 | 53.25% |
| Eye irritation | + | 0.7702 | 77.02% |
| Skin irritation | + | 0.8492 | 84.92% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4331 | 43.31% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.9000 | 90.00% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9812 | 98.12% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.8552 | 85.52% |
| Estrogen receptor binding | - | 0.7622 | 76.22% |
| Androgen receptor binding | - | 0.8304 | 83.04% |
| Thyroid receptor binding | + | 0.6912 | 69.12% |
| Glucocorticoid receptor binding | - | 0.5698 | 56.98% |
| Aromatase binding | - | 0.5574 | 55.74% |
| PPAR gamma | - | 0.5763 | 57.63% |
| Honey bee toxicity | - | 0.9714 | 97.14% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.84% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.65% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.16% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.82% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.76% | 87.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.22% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 40467768 |
| NPASS | NPC306418 |
| LOTUS | LTS0207261 |
| wikiData | Q104940135 |