[(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethylspiro[4a,6,7,8-tetrahydro-4H-naphthalene-1,2'-oxolane]-2-yl]methyl 2-methylpropanoate
| Internal ID | ed1ede78-6f01-4e98-99c1-cad533a250e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethylspiro[4a,6,7,8-tetrahydro-4H-naphthalene-1,2'-oxolane]-2-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC(C)C(=O)OCC1=CC[C@@H]2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)OC)(CCCC2(C)C)C |
| InChI | InChI=1S/C25H40O5/c1-17(2)21(27)29-16-18-9-10-19-22(3,4)11-8-12-24(19,6)25(18)14-13-23(5,30-25)15-20(26)28-7/h9,17,19H,8,10-16H2,1-7H3/t19-,23+,24-,25+/m0/s1 |
| InChI Key | AUTYPXDJUSQKDU-ZZQRAECTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethylspiro[4a,6,7,8-tetrahydro-4H-naphthalene-1,2'-oxolane]-2-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f376fc00-8612-11ee-ac01-b55f302e39f5.jpg "2D Structure of [(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethylspiro[4a,6,7,8-tetrahydro-4H-naphthalene-1,2'-oxolane]-2-yl]methyl 2-methylpropanoate")
| 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 | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.82% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.15% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.99% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.63% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.08% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.29% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
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.
| Grindelia hirsutula |
| Grindelia squarrosa |
| PubChem | 13918578 |
| LOTUS | LTS0252865 |
| wikiData | Q104919134 |