(4R)-1-[(2S,3S)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-4,8-dimethyl-7-methylidenenonan-5-one
| Internal ID | 7cbeff7a-a7fa-4456-a784-6956312678c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R)-1-[(2S,3S)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-4,8-dimethyl-7-methylidenenonan-5-one |
| SMILES (Canonical) | CC(C)C(=C)CC(=O)C(C)CCCC1(C(O1)CCC(=CCO)CO)C |
| SMILES (Isomeric) | C[C@H](CCC[C@]1([C@@H](O1)CC/C(=C\CO)/CO)C)C(=O)CC(=C)C(C)C |
| InChI | InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,15-16,20,22-23H,4,6-9,11-14H2,1-3,5H3/b18-10+/t16-,20+,21+/m1/s1 |
| InChI Key | LECHPDAMCTWYFO-ALRNBOALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (4R)-1-[(2S,3S)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-4,8-dimethyl-7-methylidenenonan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/90d45480-8406-11ee-8279-e9f61dd03b7b.jpg "2D Structure of (4R)-1-[(2S,3S)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-4,8-dimethyl-7-methylidenenonan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.75% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.44% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.39% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.70% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.11% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.95% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.32% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.02% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.29% | 89.63% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.57% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.21% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.89% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.85% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.20% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.40% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.01% | 98.33% |
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 | 163029609 |
| LOTUS | LTS0021833 |
| wikiData | Q105150496 |