[(1R,2R)-2-[(1aS,4S,4aS,7R,8S,8aS)-8-(acetyloxymethyl)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl acetate
| Internal ID | 1b17a094-d853-44e3-a776-cf4fc9c5e4dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R)-2-[(1aS,4S,4aS,7R,8S,8aS)-8-(acetyloxymethyl)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(=O)C=CC1(C)C2CCC3(C(OC(=O)C4C3(C2(C)COC(=O)C)O4)C5=COC=C5)C)(C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@@](C=CC(=O)C1(C)C)(C)[C@H]2CC[C@]3([C@@H](OC(=O)[C@@H]4[C@@]3([C@]2(C)COC(=O)C)O4)C5=COC=C5)C |
| InChI | InChI=1S/C30H38O9/c1-17(31)36-15-21-26(3,4)22(33)9-11-27(21,5)20-8-12-28(6)23(19-10-13-35-14-19)38-25(34)24-30(28,39-24)29(20,7)16-37-18(2)32/h9-11,13-14,20-21,23-24H,8,12,15-16H2,1-7H3/t20-,21+,23+,24-,27-,28+,29-,30-/m1/s1 |
| InChI Key | FQTQTFGYCBKCGB-VHIHOINPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O9 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2R)-2-[(1aS,4S,4aS,7R,8S,8aS)-8-(acetyloxymethyl)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/67117880-86fa-11ee-8fd6-51203357c336.jpg "2D Structure of [(1R,2R)-2-[(1aS,4S,4aS,7R,8S,8aS)-8-(acetyloxymethyl)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.55% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.23% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.11% | 92.62% |
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.
| Swietenia mahagoni |
| PubChem | 162872520 |
| LOTUS | LTS0084984 |
| wikiData | Q104999872 |