(3S,3aR,4S,5aS,6R,9aR,9bS)-4,6,9a-trihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 46df3942-6f5d-4f55-bc33-d61975e077ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3S,3aR,4S,5aS,6R,9aR,9bS)-4,6,9a-trihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1C2C(CC3(C(CCC(=C)C3(C2OC1=O)O)O)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C[C@]3([C@@H](CCC(=C)[C@@]3([C@H]2OC1=O)O)O)C)O |
| InChI | InChI=1S/C15H22O5/c1-7-4-5-10(17)14(3)6-9(16)11-8(2)13(18)20-12(11)15(7,14)19/h8-12,16-17,19H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,14-,15-/m0/s1 |
| InChI Key | BXMOPEBNHRKLBR-REVUSQEQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,4S,5aS,6R,9aR,9bS)-4,6,9a-trihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bb0e0500-85f6-11ee-9b9b-eff7c1390b86.jpg "2D Structure of (3S,3aR,4S,5aS,6R,9aR,9bS)-4,6,9a-trihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-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 | 96.42% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.02% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.36% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.33% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.51% | 97.05% |
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.
| Artemisia pontica |
| PubChem | 15275718 |
| LOTUS | LTS0081168 |
| wikiData | Q104948063 |