methyl (2S,4aR,9S,10R,10aR,10bR)-9,10-diacetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
| Internal ID | 05e09c2b-bec7-46fc-81d0-93d3c31c14b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (2S,4aR,9S,10R,10aR,10bR)-9,10-diacetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C=C(C2(CCC3C(=O)OC(CC3(C2C1OC(=O)C)C)C4=COC=C4)C)C(=O)OC |
| SMILES (Isomeric) | CC(=O)O[C@H]1C=C(C2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2[C@H]1OC(=O)C)C)C4=COC=C4)C)C(=O)OC |
| InChI | InChI=1S/C25H30O9/c1-13(26)32-18-10-17(22(28)30-5)24(3)8-6-16-23(29)34-19(15-7-9-31-12-15)11-25(16,4)21(24)20(18)33-14(2)27/h7,9-10,12,16,18-21H,6,8,11H2,1-5H3/t16-,18-,19-,20-,21-,24?,25-/m0/s1 |
| InChI Key | FQPFAKLWYQMQER-AYTFBANCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (2S,4aR,9S,10R,10aR,10bR)-9,10-diacetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/22299220-87b4-11ee-9d0c-d79e91575475.jpg "2D Structure of methyl (2S,4aR,9S,10R,10aR,10bR)-9,10-diacetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate")
| 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 | 98.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.36% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.13% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.08% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.50% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.79% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.11% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.63% | 94.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
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.
| Salvia divinorum |
| PubChem | 163184949 |
| LOTUS | LTS0211391 |
| wikiData | Q104999767 |