methyl 2-[(1R,2'R,3S,4aR,8aR)-3-acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-oxolane]-2'-yl]acetate
| Internal ID | 880d814b-76f9-4e4c-80dd-5328553d80a3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | methyl 2-[(1R,2'R,3S,4aR,8aR)-3-acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-oxolane]-2'-yl]acetate |
| SMILES (Canonical) | CC(=O)C1CC2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1C[C@H]2[C@@](CCCC2(C)C)([C@@]3(O1)CC[C@](O3)(C)CC(=O)OC)C |
| InChI | InChI=1S/C21H34O5/c1-14(22)15-12-16-18(2,3)8-7-9-20(16,5)21(25-15)11-10-19(4,26-21)13-17(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16+,19+,20+,21+/m0/s1 |
| InChI Key | ATPOMGXHYRDUKU-AKJHWKIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2'R,3S,4aR,8aR)-3-acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-oxolane]-2'-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0d5f7840-863b-11ee-837a-d1236d7975e3.jpg "2D Structure of methyl 2-[(1R,2'R,3S,4aR,8aR)-3-acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-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 | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.90% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.18% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.57% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 87.26% | 89.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.25% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.75% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.32% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.96% | 83.82% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.05% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.97% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.39% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.29% | 94.45% |
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 | 13994594 |
| LOTUS | LTS0170370 |
| wikiData | Q104918579 |