[4a-(acetyloxymethyl)-5-hydroxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate
| Internal ID | c030ea10-c4d7-4218-a624-7081905ba415 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [4a-(acetyloxymethyl)-5-hydroxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3O)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3O)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C |
| InChI | InChI=1S/C27H38O9/c1-6-15(2)24(32)36-20-7-8-26(13-35-26)27(14-34-17(4)28)21(30)9-16(3)25(5,23(20)27)11-19(29)18-10-22(31)33-12-18/h6,10,16,19-21,23,29-30H,7-9,11-14H2,1-5H3 |
| InChI Key | BPMCHJRJBOHQAU-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 | 1.60 |
| There are no found synonyms. |
![2D Structure of [4a-(acetyloxymethyl)-5-hydroxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3a6fc3d0-84f8-11ee-859f-f385529779a5.jpg "2D Structure of [4a-(acetyloxymethyl)-5-hydroxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-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 | 99.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.38% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.10% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.77% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.41% | 91.65% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.29% | 94.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.04% | 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.
| Ajuga decumbens |
| PubChem | 74343682 |
| LOTUS | LTS0160604 |
| wikiData | Q104943095 |