[(3aS,5aR,6S,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
| Internal ID | eac921fa-1d3b-4630-aaee-684e6a4b5dc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aS,5aR,6S,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O)O |
| InChI | InChI=1S/C17H24O6/c1-9-11-4-6-16(3)12(19)5-7-17(21,8-22-10(2)18)14(16)13(11)23-15(9)20/h11-14,19,21H,1,4-8H2,2-3H3/t11-,12-,13-,14+,16-,17+/m0/s1 |
| InChI Key | ARSVQELFNGVTKE-PQTQVYOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,5aR,6S,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/62de3620-8701-11ee-995d-59ec0470d8fc.jpg "2D Structure of [(3aS,5aR,6S,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-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 | 95.79% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.16% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.36% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.74% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.83% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.86% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.13% | 95.89% |
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.
| Mikania campanulata |
| PubChem | 16756555 |
| LOTUS | LTS0190540 |
| wikiData | Q104917558 |