(3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
| Internal ID | 30bbe129-c589-4bc2-bc86-11633db8414a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | CC1C2CCC(=C)C3CC(C(=C)C3C2OC1=O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@H](C(=C)[C@@H]3[C@H]2OC1=O)O |
| InChI | InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-14,16H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14-/m0/s1 |
| InChI Key | DOTNUPYMOWSLMW-WWTHEZKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/68624e70-868d-11ee-8d38-fb78756887d9.jpg "2D Structure of (3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[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 | 90.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.20% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.92% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.66% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.49% | 92.94% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.14% | 91.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.45% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
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.
| Aucklandia costus |
| Crepidiastrum denticulatum subsp. denticulatum |
| PubChem | 44559655 |
| LOTUS | LTS0079166 |
| wikiData | Q104986190 |