methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-5-oxo-1,3,7,8-tetrahydroisochromen-6-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
| Internal ID | f54cd69b-2d94-4004-a166-455f254bacee |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-5-oxo-1,3,7,8-tetrahydroisochromen-6-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| SMILES (Canonical) | CC1C(C(C=C(C1=O)C(C2(CCC3(C(OCC=C3C2=O)C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](C(C=C(C1=O)[C@H]([C@]2(CC[C@]3([C@@H](OCC=C3C2=O)C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC |
| InChI | InChI=1S/C29H36O9/c1-16-21(13-22(31)35-6)27(3,4)14-19(23(16)32)26(38-17(2)30)29(34)10-9-28(5)20(24(29)33)8-12-37-25(28)18-7-11-36-15-18/h7-8,11,14-16,21,25-26,34H,9-10,12-13H2,1-6H3/t16-,21-,25+,26-,28-,29-/m1/s1 |
| InChI Key | LTVZDKXEJSZVFG-XOOZTVQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-5-oxo-1,3,7,8-tetrahydroisochromen-6-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/951ce550-864e-11ee-8cef-b908284031ef.jpg "2D Structure of methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-5-oxo-1,3,7,8-tetrahydroisochromen-6-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.36% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.57% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.43% | 94.80% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.77% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.72% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.56% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.38% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.28% | 100.00% |
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.
| Xylocarpus granatum |
| PubChem | 162938736 |
| LOTUS | LTS0088116 |
| wikiData | Q105157219 |