methyl 2-[(2'S,4R,4aR,8R,8aS)-4-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
| Internal ID | 0e2c89ef-d31b-4887-8351-5607b978ee1c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-[(2'S,4R,4aR,8R,8aS)-4-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate |
| SMILES (Canonical) | CC1=CCC2C(C13CCC(O3)(C)CC(=O)OC)(CCCC2(C)O)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)OC)(CCC[C@@]2(C)O)C |
| InChI | InChI=1S/C20H32O4/c1-14-7-8-15-18(3,9-6-10-19(15,4)22)20(14)12-11-17(2,24-20)13-16(21)23-5/h7,15,22H,6,8-13H2,1-5H3/t15-,17+,18+,19-,20-/m1/s1 |
| InChI Key | WNPXLRJLRYVJFB-DABHTEOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2'S,4R,4aR,8R,8aS)-4-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fb7ff7d0-8225-11ee-b15e-33dd2dc88bfb.jpg "2D Structure of methyl 2-[(2'S,4R,4aR,8R,8aS)-4-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.05% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.05% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.79% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.46% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 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.
| Grindelia hirsutula |
| PubChem | 162986932 |
| LOTUS | LTS0174771 |
| wikiData | Q105309221 |