Prenyl-beta-elemene
| Internal ID | 257b029b-e4b0-4f4e-811e-e061e01f84a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,4R)-1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane |
| SMILES (Canonical) | CC(=CCCC(=C)C1CCC(C(C1)C(=C)C)(C)C=C)C |
| SMILES (Isomeric) | CC(=CCCC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C |
| InChI | InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,10,18-19H,1,4,6,9,11-14H2,2-3,5,7H3/t18-,19+,20-/m1/s1 |
| InChI Key | GHRLTQJRUVMEDH-HSALFYBXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (1S,2S,4R)-1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane |
| RefChem:175887 |
| CHEBI:227630 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7127 | 71.27% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | - | 0.3180 | 31.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein inhibitior | - | 0.7976 | 79.76% |
| P-glycoprotein substrate | - | 0.7737 | 77.37% |
| CYP3A4 substrate | + | 0.5866 | 58.66% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | - | 0.7647 | 76.47% |
| CYP inhibitory promiscuity | - | 0.6171 | 61.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.4984 | 49.84% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.5405 | 54.05% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7780 | 77.80% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | + | 0.9059 | 90.59% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4769 | 47.69% |
| Acute Oral Toxicity (c) | III | 0.8388 | 83.88% |
| Estrogen receptor binding | - | 0.6794 | 67.94% |
| Androgen receptor binding | - | 0.5961 | 59.61% |
| Thyroid receptor binding | - | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | + | 0.5896 | 58.96% |
| Aromatase binding | - | 0.6667 | 66.67% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.7421 | 74.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.44% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.81% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.69% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.72% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.05% | 97.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.45% | 97.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.25% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139587981 |
| LOTUS | LTS0237600 |
| wikiData | Q105008690 |