[(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
| Internal ID | 088149b6-5980-450c-95e8-0c9abc91073a |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | [(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate |
| SMILES (Canonical) | CC1=C2C(C(CC2=O)C=O)C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 |
| SMILES (Isomeric) | CC1=C2C(C(CC2=O)C=O)C3[C@@H](C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3 |
| InChI | InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14?,17?,20-,21?,22?/m1/s1 |
| InChI Key | VJUBMORWJMSGDS-CDDYUONCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O7 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/07/3996f520-25ce-11ee-b132-01a67e8157fd.jpg "2D Structure of [(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.79% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.82% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.69% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.34% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.62% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.48% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.14% | 96.37% |
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.
| Aucklandia costus |