(1S)-3alpha-Vinyl-3-methyl-2beta-(1-methylvinyl)-6beta-isopropylcyclohexane-1alpha-ol
| Internal ID | 1e1541db-f561-4cb5-b398-cade43f5a08f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | (1S,2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol |
| SMILES (Canonical) | CC(C)C1CCC(C(C1O)C(=C)C)(C)C=C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]([C@@H]([C@H]1O)C(=C)C)(C)C=C |
| InChI | InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3/t12-,13+,14-,15+/m0/s1 |
| InChI Key | WOULTTPZJDSDEI-LJISPDSOSA-N |
| Popularity | 0 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 | 4.80 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6029 | 60.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4352 | 43.52% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9513 | 95.13% |
| OATP1B3 inhibitior | + | 0.8218 | 82.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.5175 | 51.75% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7263 | 72.63% |
| CYP3A4 inhibition | - | 0.7713 | 77.13% |
| CYP2C9 inhibition | - | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.7070 | 70.70% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.9271 | 92.71% |
| CYP inhibitory promiscuity | - | 0.7013 | 70.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.8725 | 87.25% |
| Eye irritation | + | 0.5886 | 58.86% |
| Skin irritation | + | 0.7982 | 79.82% |
| Skin corrosion | - | 0.7965 | 79.65% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4652 | 46.52% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6002 | 60.02% |
| skin sensitisation | + | 0.8209 | 82.09% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4654 | 46.54% |
| Acute Oral Toxicity (c) | III | 0.7948 | 79.48% |
| Estrogen receptor binding | - | 0.8766 | 87.66% |
| Androgen receptor binding | - | 0.5287 | 52.87% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | - | 0.7457 | 74.57% |
| Aromatase binding | - | 0.8233 | 82.33% |
| PPAR gamma | - | 0.7670 | 76.70% |
| Honey bee toxicity | - | 0.6899 | 68.99% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.34% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.00% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.31% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.06% | 91.49% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.95% | 97.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.73% | 98.10% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.44% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.43% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.37% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.21% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.56% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.44% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.33% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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