[(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 2-methylprop-2-enoate
| Internal ID | ebd014f9-a77e-4896-90ec-288a3e85050b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C(C(C3C(C12O)OC(=O)C3=C)OC(=O)C)OC(=O)C(=C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C([C@H]([C@@H]([C@@H]3[C@@H]([C@@]12O)OC(=O)C3=C)OC(=O)C)OC(=O)C(=C)C)C |
| InChI | InChI=1S/C21H22O8/c1-8(2)19(24)28-16-11(5)15-13(23)7-9(3)21(15,26)18-14(10(4)20(25)29-18)17(16)27-12(6)22/h7,14,16-18,26H,1,4H2,2-3,5-6H3/t14-,16-,17-,18+,21-/m1/s1 |
| InChI Key | YDGBMDXNALLWDE-JYTGUGRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/31bd67c0-8689-11ee-a048-73da98293da1.jpg "2D Structure of [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.25% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.70% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.29% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.28% | 81.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.89% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
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.
| Montanoa tomentosa |
| PubChem | 162848940 |
| LOTUS | LTS0116829 |
| wikiData | Q105346714 |