(1S,3aS,5R,5aS,6S,8R,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-(piperidin-1-ylmethyl)-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
| Internal ID | 813c8729-4e59-4a02-bae1-512111f2f078 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (1S,3aS,5R,5aS,6S,8R,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-(piperidin-1-ylmethyl)-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | CC1CC2C(CC3(C1C(CC3O)O)C)C(C(=O)O2)CN4CCCCC4 |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3O)O)C)[C@H](C(=O)O2)CN4CCCCC4 |
| InChI | InChI=1S/C20H33NO4/c1-12-8-16-13(10-20(2)17(23)9-15(22)18(12)20)14(19(24)25-16)11-21-6-4-3-5-7-21/h12-18,22-23H,3-11H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,20-/m1/s1 |
| InChI Key | UVTMIMFWBAITTB-PKNFFRRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33NO4 |
| Molecular Weight | 351.50 g/mol |
| Exact Mass | 351.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,5R,5aS,6S,8R,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-(piperidin-1-ylmethyl)-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6b048d50-8809-11ee-a033-4fd34069a943.jpg "2D Structure of (1S,3aS,5R,5aS,6S,8R,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-(piperidin-1-ylmethyl)-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.83% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.04% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.26% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.25% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.16% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.93% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.71% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.57% | 82.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.67% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
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.
| Gaillardia pulchella |
| PubChem | 12313221 |
| LOTUS | LTS0156505 |
| wikiData | Q105280089 |