3-((1S)-1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene, (3R)-
| Internal ID | 055eb101-3459-4042-9dea-63e2469089fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S)-3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC(=C)C=C1 |
| SMILES (Isomeric) | CC(CCC=C(C)C)[C@@H]1CCC(=C)C=C1 |
| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14?,15-/m0/s1 |
| InChI Key | PHWISBHSBNDZDX-LOACHALJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 3-((1S)-1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene, (3R)- |
| PHWISBHSBNDZDX-LOACHALJSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.9298 | 92.98% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3961 | 39.61% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein substrate | - | 0.8880 | 88.80% |
| CYP3A4 substrate | - | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8653 | 86.53% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7209 | 72.09% |
| CYP2C8 inhibition | - | 0.9666 | 96.66% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Warning | 0.5271 | 52.71% |
| Eye corrosion | + | 0.5313 | 53.13% |
| Eye irritation | + | 0.5518 | 55.18% |
| Skin irritation | + | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7424 | 74.24% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9332 | 93.32% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.9084 | 90.84% |
| Estrogen receptor binding | - | 0.9581 | 95.81% |
| Androgen receptor binding | - | 0.8010 | 80.10% |
| Thyroid receptor binding | - | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | - | 0.5401 | 54.01% |
| Aromatase binding | - | 0.8321 | 83.21% |
| PPAR gamma | - | 0.7241 | 72.41% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.25% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.98% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.44% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.37% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.28% | 99.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.79% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.00% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.99% | 97.25% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.89% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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