[(3aS,4S,5R,6aR,7R,9aR,9bR)-5,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
| Internal ID | c6c8dcf4-4011-45c8-918e-1fb6b138823e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,4S,5R,6aR,7R,9aR,9bR)-5,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(COC(=O)C)C(=O)OC1C2C(C3C(C(C=C3C)O)C(=C)C1O)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(\COC(=O)C)/C(=O)O[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@H]([C@@H](C=C3C)O)C(=C)[C@H]1O)OC(=O)C2=C |
| InChI | InChI=1S/C22H26O8/c1-6-13(8-28-12(5)23)22(27)30-20-17-11(4)21(26)29-19(17)15-9(2)7-14(24)16(15)10(3)18(20)25/h6-7,14-20,24-25H,3-4,8H2,1-2,5H3/b13-6+/t14-,15+,16-,17+,18-,19-,20+/m1/s1 |
| InChI Key | LXKUVYQBYVNGFE-AAJRMILJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3aS,4S,5R,6aR,7R,9aR,9bR)-5,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b75e69f0-843b-11ee-8c1e-837b152d8a4d.jpg "2D Structure of [(3aS,4S,5R,6aR,7R,9aR,9bR)-5,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.00% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.63% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.34% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.95% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.27% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.27% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 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.
| Lasiolaena morii |
| Stylotrichium rotundifolium |
| PubChem | 162884956 |
| LOTUS | LTS0270062 |
| wikiData | Q105158907 |