methyl (1S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylate
| Internal ID | 62e09af8-6ee3-4cfe-9e4e-94399e00d311 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-19-9-4-10-20(2,18(22)23-3)16(19)7-11-21(14-25-21)17(19)6-5-15-8-12-24-13-15/h8,12-13,16-17H,4-7,9-11,14H2,1-3H3/t16-,17-,19+,20-,21-/m0/s1 |
| InChI Key | IWMNBRVWXUYRDS-WJRACZLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f6e62770-8569-11ee-b8f5-35656149ec40.jpg "2D Structure of methyl (1S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylate")
| 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 | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.88% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.54% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.17% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.80% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.21% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
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.
| Gutierrezia sarothrae |
| PubChem | 162929418 |
| LOTUS | LTS0074415 |
| wikiData | Q105121726 |