(3R,3aS,6aS,8R,9aS,9bS)-3-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,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 | 2fe079b1-8c8c-41ff-b0af-c20ce8b1d93b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3R,3aS,6aS,8R,9aS,9bS)-3-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,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) | CC1(C2CCC(=C)C3CC(C(=C)C3C2OC1=O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@]1([C@H]2CCC(=C)[C@H]3C[C@H](C(=C)[C@H]3[C@@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H30O9/c1-8-4-5-11-18(30-20(26)21(11,3)27)14-9(2)12(6-10(8)14)28-19-17(25)16(24)15(23)13(7-22)29-19/h10-19,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13-,14-,15-,16+,17-,18-,19-,21-/m1/s1 |
| InChI Key | JUWLBYAQEMASID-ZKFDKQCDSA-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 | -1.10 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,6aS,8R,9aS,9bS)-3-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,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/2023/11/00126320-8571-11ee-b110-6bd56779bcbd.jpg "2D Structure of (3R,3aS,6aS,8R,9aS,9bS)-3-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.16% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.50% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.24% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.72% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.70% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.50% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.83% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.49% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.84% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.14% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.52% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.04% | 94.00% |
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.
| Ixeris repens |
| PubChem | 163082163 |
| LOTUS | LTS0167424 |
| wikiData | Q105135464 |