[(E)-2-[[(3aR,4R,9aR,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
| Internal ID | d3ed8881-1af6-4c15-8a84-abee186492dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(E)-2-[[(3aR,4R,9aR,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC1=C2CC=C(C2C3C(C(C1)OC(=O)C(=CCO)COC(=O)C(=CCO)CO)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | CC1=C2CC=C([C@H]2[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C25H30O9/c1-13-4-5-18-14(2)10-19(21-15(3)23(29)34-22(21)20(13)18)33-25(31)17(7-9-27)12-32-24(30)16(11-28)6-8-26/h4,6-7,19-22,26-28H,3,5,8-12H2,1-2H3/b16-6+,17-7+/t19-,20-,21-,22-/m1/s1 |
| InChI Key | RKENNDDTWAKEFP-PBXOCWKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [(E)-2-[[(3aR,4R,9aR,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/27d64190-854f-11ee-b5ce-cbcd1446b827.jpg "2D Structure of [(E)-2-[[(3aR,4R,9aR,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-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 | 93.63% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.46% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.74% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
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.
| Carphochaete bigelovii |
| Datura discolor |
| PubChem | 14779727 |
| LOTUS | LTS0157142 |
| wikiData | Q104918486 |