(3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one
| Internal ID | c63b2536-4a15-4621-ac87-ed245e4f3c5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | 3,6,9-trimethylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C |
| SMILES (Isomeric) | C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C |
| InChI | InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2 |
| InChI Key | OIOLZODVFMMERF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.30 |
| (3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one |
| NSC-274538 |
| DTXSID90973153 |
| NSC274538 |
| 3,6,9-Trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-8-yl hexopyranoside |
| Azuleno[4, 8-(.beta.-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, [3aS-(3a.alpha.,6a.alpha.,8.beta.,9a.alpha.,9b.beta.)]- |
![2D Structure of (3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/349095b0-870b-11ee-8d10-9dbe52d5374c.jpg "2D Structure of (3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one")
| 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 | 96.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.03% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.34% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.25% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.42% | 94.45% |
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.
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| PubChem | 321680 |
| LOTUS | LTS0061359 |
| wikiData | Q105192643 |