(3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one
| Internal ID | d244929b-142a-4b33-8755-8d9af3268691 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one |
| SMILES (Canonical) | CC(=CCC(C(=O)C)C1(CCCC(C1C=C)(C)CO)C)C=C |
| SMILES (Isomeric) | C/C(=C\C[C@@H](C(=O)C)[C@]1(CCC[C@@]([C@H]1C=C)(C)CO)C)/C=C |
| InChI | InChI=1S/C20H32O2/c1-7-15(3)10-11-17(16(4)22)20(6)13-9-12-19(5,14-21)18(20)8-2/h7-8,10,17-18,21H,1-2,9,11-14H2,3-6H3/b15-10+/t17-,18+,19-,20+/m0/s1 |
| InChI Key | OTEFIMUKXOCZJU-WZYDXASZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba9adac0-85ec-11ee-bfce-59aa5ee2ad36.jpg "2D Structure of (3R,5E)-3-[(1S,2S,3R)-2-ethenyl-3-(hydroxymethyl)-1,3-dimethylcyclohexyl]-6-methylocta-5,7-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 96.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.75% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.55% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.16% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.59% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.36% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.83% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.73% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.79% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.75% | 94.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.69% | 97.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.62% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.48% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.24% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.21% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.12% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.78% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.16% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.33% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.15% | 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.
To see more specific details click the taxa you are interested in.
| Koanophyllon conglobatum |
| PubChem | 162938312 |
| LOTUS | LTS0056545 |
| wikiData | Q105199529 |