(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
| Internal ID | 497cdee8-040c-4b26-b31b-48ca38e182c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one |
| SMILES (Canonical) | CC(CCCC1(C(O1)CCC(=CCO)CO)C)C(=O)C=CC(C)(C)O |
| SMILES (Isomeric) | C[C@@H](CCC[C@]1([C@H](O1)CC/C(=C\CO)/CO)C)C(=O)/C=C/C(C)(C)O |
| InChI | InChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3/b12-9+,16-10+/t15-,18+,20-/m0/s1 |
| InChI Key | CUHIPCIJVLBOAS-OHSQXIOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/e6356160-85dd-11ee-8d4f-95d95e823947.jpg "2D Structure of (E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.65% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.87% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.46% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.07% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.30% | 98.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.05% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.24% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.53% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.88% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.59% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.86% | 96.90% |
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.
| Montanoa tomentosa |
| PubChem | 163010813 |
| LOTUS | LTS0262244 |
| wikiData | Q104970258 |