[8a-(acetyloxymethyl)-3-hydroxy-4-[1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate
| Internal ID | d549d9fe-3659-4ea8-a1ca-4797ff4dc6fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [8a-(acetyloxymethyl)-3-hydroxy-4-[1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)COC(=O)C)(C)C(CC4=CC(=O)OC4)O)(C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)COC(=O)C)(C)C(CC4=CC(=O)OC4)O)(C)O |
| InChI | InChI=1S/C27H38O9/c1-6-16(2)23(31)36-21-12-24(4,32)25(5,20(29)10-18-11-22(30)33-13-18)19-8-7-9-26(14-35-26)27(19,21)15-34-17(3)28/h6,11,19-21,29,32H,7-10,12-15H2,1-5H3 |
| InChI Key | NBURIQQSSONYID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O9 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [8a-(acetyloxymethyl)-3-hydroxy-4-[1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4917a170-855a-11ee-a26c-37f27b6f084c.jpg "2D Structure of [8a-(acetyloxymethyl)-3-hydroxy-4-[1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate")
| 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 | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.17% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.51% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.81% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.78% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.10% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.23% | 94.62% |
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.
| Scutellaria alpina |
| PubChem | 85082727 |
| LOTUS | LTS0107302 |
| wikiData | Q105177005 |