methyl 2-[(2'S,4aR,8S,8aS)-6-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
| Internal ID | 1914e520-1eb2-4f65-978d-93e3ac12345d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[(2'S,4aR,8S,8aS)-6-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate |
| SMILES (Canonical) | CC1=C(CC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)C)O |
| SMILES (Isomeric) | CC1=C(C[C@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)OC)(CCCC2(C)C)C)O |
| InChI | InChI=1S/C21H34O4/c1-14-15(22)12-16-18(2,3)8-7-9-20(16,5)21(14)11-10-19(4,25-21)13-17(23)24-6/h16,22H,7-13H2,1-6H3/t16-,19+,20+,21-/m1/s1 |
| InChI Key | YZKVFPBCUJKGKM-MBPVOVBZSA-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) | 55.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2'S,4aR,8S,8aS)-6-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/61c35070-85f8-11ee-83ab-f9079aee24c4.jpg "2D Structure of methyl 2-[(2'S,4aR,8S,8aS)-6-hydroxy-2',4,4,7,8a-pentamethylspiro[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.07% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.44% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.21% | 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 | 162877668 |
| LOTUS | LTS0164421 |
| wikiData | Q105369294 |