[(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 propanoate
| Internal ID | 3ed8060d-992f-4dda-b527-2f3cbd20db6c |
| 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 propanoate |
| SMILES (Canonical) | CCC(=O)OCC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CCC(=O)OCC1=CC[C@@H]2[C@@]([C@@]13CC[C@](O3)(C)CC(=O)OC)(CCCC2(C)C)C |
| InChI | InChI=1S/C24H38O5/c1-7-19(25)28-16-17-9-10-18-21(2,3)11-8-12-23(18,5)24(17)14-13-22(4,29-24)15-20(26)27-6/h9,18H,7-8,10-16H2,1-6H3/t18-,22+,23-,24+/m0/s1 |
| InChI Key | QTUISSYYAYQHML-UFONIEFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.20 |
| 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 propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cd9ca070-86a3-11ee-9cb0-996335d63911.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 propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.11% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.38% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.64% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.64% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.19% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
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 | 162973614 |
| LOTUS | LTS0086539 |
| wikiData | Q105227932 |