[(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate
Internal ID | d170fa0e-2a4f-4133-9e78-045ed1c07fbf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | [(3aS,5S,7S,8aS)-8a-hydroxy-1,8-dimethylidene-2-oxospiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC2C3(CC4C(CC2(C1=C)O)C(=C)C(=O)O4)CO3 |
SMILES (Isomeric) | CC(=O)O[C@H]1CC2[C@@]3(C[C@H]4C(C[C@]2(C1=C)O)C(=C)C(=O)O4)CO3 |
InChI | InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11?,12-,13-,14?,16+,17+/m0/s1 |
InChI Key | XRCCPOSHMKZPFI-OWJIKZNTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C17H20O6 |
Molecular Weight | 320.30 g/mol |
Exact Mass | 320.12598835 g/mol |
Topological Polar Surface Area (TPSA) | 85.40 Ų |
XlogP | 0.20 |
CHEMBL523620 |
C09298 |
AC1L9CBN |
[(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate |
![2D Structure of [(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate 2D Structure of [(3aS,5S,5aR,7S,8aS,9aR)-8a-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/348965c0-8841-11ee-8a87-8bdefec19dd4.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.14% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.51% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.72% | 91.24% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.54% | 89.34% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.02% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.09% | 96.00% |
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.
Arctotis fastuosa |
Arctotis hirsuta |
Arctotis stoechadifolia |
PubChem | 118701329 |
LOTUS | LTS0159900 |
wikiData | Q104401775 |