3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-7,7-dimethyl-5,6-dihydro-2H-oxepin-6-ol
| Internal ID | fb444a65-0966-4d96-8030-8fe0553a28ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | 3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-7,7-dimethyl-5,6-dihydro-2H-oxepin-6-ol |
| SMILES (Canonical) | CC(=C)C1CC(CCC1(C)C=C)C2=CCC(C(OC2)(C)C)O |
| SMILES (Isomeric) | CC(=C)[C@H]1C[C@H](CC[C@]1(C)C=C)C2=CCC(C(OC2)(C)C)O |
| InChI | InChI=1S/C20H32O2/c1-7-20(6)11-10-15(12-17(20)14(2)3)16-8-9-18(21)19(4,5)22-13-16/h7-8,15,17-18,21H,1-2,9-13H2,3-6H3/t15-,17+,18?,20-/m0/s1 |
| InChI Key | PUTSVFNWEZYJDF-BWBHZNDTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-7,7-dimethyl-5,6-dihydro-2H-oxepin-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3-1s3r4r-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl-77-dimethyl-56-dihydro-2h-oxepin-6-ol.jpg "2D Structure of 3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-7,7-dimethyl-5,6-dihydro-2H-oxepin-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6528 | 65.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6372 | 63.72% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8406 | 84.06% |
| P-glycoprotein inhibitior | - | 0.8218 | 82.18% |
| P-glycoprotein substrate | - | 0.6314 | 63.14% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7328 | 73.28% |
| CYP3A4 inhibition | - | 0.8634 | 86.34% |
| CYP2C9 inhibition | - | 0.8166 | 81.66% |
| CYP2C19 inhibition | - | 0.7553 | 75.53% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.7541 | 75.41% |
| CYP2C8 inhibition | - | 0.6712 | 67.12% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.8061 | 80.61% |
| Skin irritation | - | 0.5707 | 57.07% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4936 | 49.36% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5828 | 58.28% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5473 | 54.73% |
| Acute Oral Toxicity (c) | III | 0.7673 | 76.73% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | - | 0.5282 | 52.82% |
| Thyroid receptor binding | + | 0.6498 | 64.98% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | - | 0.5656 | 56.56% |
| PPAR gamma | + | 0.5697 | 56.97% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 95.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.98% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.40% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.80% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.88% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.80% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
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 | 21604165 |
| LOTUS | LTS0246210 |
| wikiData | Q105215281 |