methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
| Internal ID | b988dd76-b82c-4add-ac41-c08cd6480038 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate |
| SMILES (Canonical) | CC(=O)CC1C2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)OC)C)(C)C |
| SMILES (Isomeric) | CC(=O)C[C@@H]1[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)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19-,20+,21+/m1/s1 |
| InChI Key | LBNHFUDEOMZNBR-FVJLHALJSA-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 | 3.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1a8763e0-8673-11ee-9b8e-69585f1a1515.jpg "2D Structure of methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-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 | 97.94% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.92% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.12% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.72% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.52% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.94% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.45% | 97.93% |
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 | 163014636 |
| LOTUS | LTS0220930 |
| wikiData | Q105149480 |