[(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 (2R)-2-methylbutanoate
| Internal ID | ed074fdc-2533-41b7-8f53-8daad98d4b52 |
| 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 (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)OCC1=CC[C@@H]2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)OC)(CCCC2(C)C)C |
| InChI | InChI=1S/C26H42O5/c1-8-18(2)22(28)30-17-19-10-11-20-23(3,4)12-9-13-25(20,6)26(19)15-14-24(5,31-26)16-21(27)29-7/h10,18,20H,8-9,11-17H2,1-7H3/t18-,20+,24-,25+,26-/m1/s1 |
| InChI Key | GAKCSGGPIOQRCL-FHUGLKHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O5 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.10 |
| 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 (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/966058d0-810e-11ee-a5b5-355e59fc7127.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 (2R)-2-methylbutanoate")
| 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 | 98.50% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.08% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.87% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.60% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.98% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.78% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.59% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.69% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.57% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 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 |
| PubChem | 162867448 |
| LOTUS | LTS0228123 |
| wikiData | Q105005449 |