[(E)-2-[[(3aR,4R,9aS,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] (3S)-3,4-dihydroxy-2-methylidenebutanoate
| Internal ID | 115bea30-c4ee-435d-93e7-cd2e68d7846f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(E)-2-[[(3aR,4R,9aS,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] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1=C2CC=C(C2C3C(C(C1)OC(=O)C(=CCO)COC(=O)C(=C)C(CO)O)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)[C@@H](CO)O)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C25H30O9/c1-12-5-6-17-13(2)9-19(21-15(4)24(30)34-22(21)20(12)17)33-25(31)16(7-8-26)11-32-23(29)14(3)18(28)10-27/h5,7,18-22,26-28H,3-4,6,8-11H2,1-2H3/b16-7+/t18-,19-,20+,21-,22-/m1/s1 |
| InChI Key | FDUPGPLBNSVHFU-XYOWXUKJSA-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 | 0.10 |
| There are no found synonyms. |
![2D Structure of [(E)-2-[[(3aR,4R,9aS,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] (3S)-3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8175de0-8632-11ee-aac5-a73d27995148.jpg "2D Structure of [(E)-2-[[(3aR,4R,9aS,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] (3S)-3,4-dihydroxy-2-methylidenebutanoate")
| 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 | 95.43% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.88% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.13% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.86% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
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 pringlei |
| PubChem | 162848377 |
| LOTUS | LTS0069931 |
| wikiData | Q104993818 |