Methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate
| Internal ID | e8e0b2f8-7e1d-4f09-989b-0a64c7a429c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate |
| SMILES (Canonical) | CC1(CCCC2(C1CC3C(C24CCC(O4)(C)CC(=O)OC)(O3)C)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC3C(C24CCC(O4)(C)CC(=O)OC)(O3)C)C)C |
| InChI | InChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3 |
| InChI Key | QANDVVHKFKLLCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee027b10-84f6-11ee-b318-fb5fe7c4ae3a.jpg "2D Structure of Methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.96% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.33% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.07% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.67% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.72% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.76% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.92% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.14% | 83.82% |
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 | 14108880 |
| LOTUS | LTS0200649 |
| wikiData | Q105217528 |