(3aS,6aR,7R,9S,9aR,9bR)-6a-hydroxy-9-methyl-3,6-bis(methylene)decahydro-7,9-epoxyazuleno[4,5-b]furan-2(3H)-one
| Internal ID | cc98da73-7792-430b-ae6f-ebd6f9c5d275 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (1S,2R,3R,7S,11R,12R)-11-hydroxy-1-methyl-6,10-dimethylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradecan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h9-12,17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,14-,15+/m0/s1 |
| InChI Key | UTQNDJBAYYDNTJ-OFVCQEMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.80 |
| 7,9-epoxyazuleno[4,5-b]furan-2(3H)-one, decahydro-6a-hydroxy-9-methyl-3,6-bis(methylene)-, (3aS,6aR,7R,9S,9aR,9bR)- |
| InChI=1/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h9-12,17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,14-,15+/m0/s |
![2D Structure of (3aS,6aR,7R,9S,9aR,9bR)-6a-hydroxy-9-methyl-3,6-bis(methylene)decahydro-7,9-epoxyazuleno[4,5-b]furan-2(3H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/b941f460-8635-11ee-91ab-3d53aa7ba0ec.jpg "2D Structure of (3aS,6aR,7R,9S,9aR,9bR)-6a-hydroxy-9-methyl-3,6-bis(methylene)decahydro-7,9-epoxyazuleno[4,5-b]furan-2(3H)-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 | 96.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.73% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.35% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.24% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.98% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.78% | 88.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.68% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.27% | 96.61% |
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.
| Warionia saharae |
| PubChem | 642934 |
| LOTUS | LTS0064741 |
| wikiData | Q105279021 |