[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
| Internal ID | 674ab901-5c99-47d0-9e6b-323eb08f427d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1=CC(=O)C2=C(CC(C3C(C12)OC(=O)C3(C)OC(=O)C)OC(=O)C(=C)C)CO |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C[C@@H]([C@@H]3[C@H]([C@H]12)OC(=O)[C@@]3(C)OC(=O)C)OC(=O)C(=C)C)CO |
| InChI | InChI=1S/C21H24O8/c1-9(2)19(25)27-14-7-12(8-22)16-13(24)6-10(3)15(16)18-17(14)21(5,20(26)28-18)29-11(4)23/h6,14-15,17-18,22H,1,7-8H2,2-5H3/t14-,15+,17+,18-,21-/m0/s1 |
| InChI Key | MPVMGEKZWJBZHH-WNXQOTDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc3d7a60-872c-11ee-8712-0bfe5641f630.jpg "2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.11% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.55% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.16% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.58% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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.
| Ferula penninervis |
| PubChem | 10024166 |
| LOTUS | LTS0062730 |
| wikiData | Q105169776 |