(3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethylidene-9-[(2S,3R,4S,5S,6R)-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
| Internal ID | 89323b4f-d6db-401b-9fd4-c4a3162c6d3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethylidene-9-[(2S,3R,4S,5S,6R)-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(C3C1CCC3(CO)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C |
| SMILES (Isomeric) | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C |
| InChI | InChI=1S/C21H30O9/c1-9-3-4-12-10(2)19(27)29-18(12)14-11(9)5-6-21(14,8-23)30-20-17(26)16(25)15(24)13(7-22)28-20/h11-18,20,22-26H,1-8H2/t11-,12-,13+,14-,15+,16-,17+,18-,20-,21-/m0/s1 |
| InChI Key | BOKMNGMJRJLOCJ-BQOOUUMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethylidene-9-[(2S,3R,4S,5S,6R)-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](https://plantaedb.com/storage/docs/compounds/2023/11/0ed5c740-8556-11ee-81b7-dd0350d516be.jpg "2D Structure of (3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethylidene-9-[(2S,3R,4S,5S,6R)-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")
| 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 | 97.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.57% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.13% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.53% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.91% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.60% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.58% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.46% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.34% | 91.24% |
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.
| Lactuca sativa |
| PubChem | 162880930 |
| LOTUS | LTS0158879 |
| wikiData | Q104939286 |