cis-(1S,2S)-1-ethenyl-1-methyl-4-propan-2-yl-2-prop-1-en-2-ylcyclohexane
| Internal ID | b9f3c4d6-7c4d-4fcc-8385-776ced00eb57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | cis-(1S,2S)-1-ethenyl-1-methyl-4-propan-2-yl-2-prop-1-en-2-ylcyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,11,13-14H,1,4,8-10H2,2-3,5-6H3/t13?,14-,15+/m0/s1 |
| InChI Key | VGLVBDNQOXVDTC-NOYMGPGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26 |
| Molecular Weight | 206.37 g/mol |
| Exact Mass | 206.203450829 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.6118 | 61.18% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6654 | 66.54% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | - | 0.3499 | 34.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein substrate | - | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | - | 0.9001 | 90.01% |
| CYP inhibitory promiscuity | - | 0.7227 | 72.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Warning | 0.5087 | 50.87% |
| Eye corrosion | - | 0.7931 | 79.31% |
| Eye irritation | + | 0.7423 | 74.23% |
| Skin irritation | + | 0.6214 | 62.14% |
| Skin corrosion | - | 0.9903 | 99.03% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.8895 | 88.95% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5380 | 53.80% |
| Acute Oral Toxicity (c) | III | 0.7683 | 76.83% |
| Estrogen receptor binding | - | 0.9129 | 91.29% |
| Androgen receptor binding | - | 0.6306 | 63.06% |
| Thyroid receptor binding | - | 0.7174 | 71.74% |
| Glucocorticoid receptor binding | - | 0.7062 | 70.62% |
| Aromatase binding | - | 0.8276 | 82.76% |
| PPAR gamma | - | 0.7958 | 79.58% |
| Honey bee toxicity | - | 0.6708 | 67.08% |
| Biodegradation | + | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.31% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.97% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 86.45% | 89.76% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.16% | 91.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.80% | 95.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.50% | 95.58% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.44% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.22% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.19% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.14% | 93.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.91% | 97.64% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.68% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.54% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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