(3aS,5aR,7S,8aS,9aR)-7-acetyl-8a-hydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one
Internal ID | 7ce76de2-288f-46d1-bcfd-5a5056f7b0ac |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | (3aS,5aR,7S,8aS,9aR)-7-acetyl-8a-hydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one |
SMILES (Canonical) | CC(=O)C1CC2C3(CC4C(CC2(C1=C)O)C(=C)C(=O)O4)CO3 |
SMILES (Isomeric) | CC(=O)[C@H]1C[C@@H]2[C@](C1=C)(C[C@H]3[C@H](CC24CO4)OC(=O)C3=C)O |
InChI | InChI=1S/C17H20O5/c1-8-12-5-17(20)9(2)11(10(3)18)4-14(17)16(7-21-16)6-13(12)22-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13-,14-,16?,17+/m0/s1 |
InChI Key | DAXUXEXNRIFWKX-SWLQYSRHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C17H20O5 |
Molecular Weight | 304.34 g/mol |
Exact Mass | 304.13107373 g/mol |
Topological Polar Surface Area (TPSA) | 76.10 Ų |
XlogP | 0.10 |
There are no found synonyms. |
![2D Structure of (3aS,5aR,7S,8aS,9aR)-7-acetyl-8a-hydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one 2D Structure of (3aS,5aR,7S,8aS,9aR)-7-acetyl-8a-hydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/38c1f3f0-86fd-11ee-8b7d-f131db536cc2.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.47% | 85.14% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.22% | 95.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.41% | 91.24% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.53% | 89.34% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.05% | 93.03% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.45% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.35% | 97.25% |
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 |
PubChem | 162987774 |
LOTUS | LTS0092183 |
wikiData | Q104974105 |