[(1R,4aS,5R,5'S,8aS)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-yl]methyl 3-methylbutanoate
| Internal ID | d2e855cf-dae0-4636-8f20-3357d23fdb78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4aS,5R,5'S,8aS)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)OC)C)(C)COC(=O)CC(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@](CCC[C@@]2([C@@]13CC[C@@](O3)(C)CC(=O)OC)C)(C)COC(=O)CC(C)C |
| InChI | InChI=1S/C26H42O5/c1-18(2)15-21(27)30-17-23(4)11-8-12-25(6)20(23)10-9-19(3)26(25)14-13-24(5,31-26)16-22(28)29-7/h9,18,20H,8,10-17H2,1-7H3/t20-,23-,24-,25-,26+/m0/s1 |
| InChI Key | RYMPXBKWHVBKRA-KLSDWBHSSA-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 | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,5R,5'S,8aS)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3df76b00-83ad-11ee-bdc4-6315176c7f93.jpg "2D Structure of [(1R,4aS,5R,5'S,8aS)-5'-(2-methoxy-2-oxoethyl)-1,4a,5',6-tetramethylspiro[3,4,8,8a-tetrahydro-2H-naphthalene-5,2'-oxolane]-1-yl]methyl 3-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 | 95.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.23% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.02% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.92% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.55% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.37% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.33% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.27% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 82.31% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.40% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.06% | 96.38% |
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 | 162864814 |
| LOTUS | LTS0189385 |
| wikiData | Q105247702 |