(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
| Internal ID | 9152788b-536c-4c8b-935e-5c4948890821 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1 |
| InChI Key | IVGBVLQEASLHGO-REDUYKFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.50 |
| (1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide |
| CHEMBL1911133 |
| DTXSID201105471 |
| 1333396-72-7 |
| Q27137672 |
| (3aR,4S,4aR,7R,7aS,8R,9aS)-7-methoxy-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate |
| Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)decahydro-7-methoxy-4a,8-dimethyl-3-methylene-, (3aR,4S,4aR,7R,7aS,8R,9aS)- |
| 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 | 97.20% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.15% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.43% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.33% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.11% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.15% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.60% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.76% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.71% | 90.17% |
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.
| Inula hupehensis |
| PubChem | 54669754 |
| NPASS | NPC286341 |
| ChEMBL | CHEMBL1911133 |
| LOTUS | LTS0031262 |
| wikiData | Q27137672 |