(1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
| Internal ID | f5cfd4aa-4873-4623-b911-eea2ddc5c1fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | CC1CC2C(CC3(C1CCC3OC4C(C(C(C(O4)CO)O)O)O)C)C(C(=O)O2)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H](C(=O)O2)C |
| InChI | InChI=1S/C21H34O8/c1-9-6-13-11(10(2)19(26)27-13)7-21(3)12(9)4-5-15(21)29-20-18(25)17(24)16(23)14(8-22)28-20/h9-18,20,22-25H,4-8H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16-,17+,18-,20+,21+/m1/s1 |
| InChI Key | QQVBYHXCQMSWGX-GYNVLBNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O8 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/043b98f0-8622-11ee-9561-6dc1554e1956.jpg "2D Structure of (1S,3aS,5R,5aS,8S,8aS,9aR)-1,5,8a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.80% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.19% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.93% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.18% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.05% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.06% | 98.95% |
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.
| Carpesium faberi |
| PubChem | 53321860 |
| LOTUS | LTS0179796 |
| wikiData | Q105226072 |