[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aS)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 49ea4a4c-65f2-410f-a594-65e70665bda0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aS)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CC3C(CCC3(C)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C(=C)CC2OC1=O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@@H]3[C@H](CC[C@@]3(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C(=C)C[C@H]2OC1=O |
| InChI | InChI=1S/C23H34O9/c1-10-7-16-14(11(2)21(28)30-16)8-15-13(10)5-6-23(15,4)32-22-20(27)19(26)18(25)17(31-22)9-29-12(3)24/h11,13-20,22,25-27H,1,5-9H2,2-4H3/t11-,13+,14-,15+,16+,17+,18+,19-,20+,22-,23+/m0/s1 |
| InChI Key | RRZBHFAQTNSANW-CDCCZYMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O9 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aS)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6262e2f0-8630-11ee-820a-1547c79cae18.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aS)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.18% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.54% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.83% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.70% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.02% | 89.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.39% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.33% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.35% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.86% | 94.45% |
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.
| Hymenoxys lemmonii |
| PubChem | 162959017 |
| LOTUS | LTS0194021 |
| wikiData | Q105244466 |