methyl 2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-11-hydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate
| Internal ID | abee6068-ae9c-4b91-bfb0-db424a13c6c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-11-hydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(C1=CC(=O)OC3C4=COC=C4)C)O)C5(C(O2)CC(C(C5CC(=O)OC)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(C1=CC(=O)O[C@H]3C4=COC=C4)C)O)[C@]5([C@@H](O2)C[C@H](C([C@@H]5CC(=O)OC)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C29H36O9/c1-14-17-10-22(32)38-26(16-8-9-35-13-16)28(17,5)25(33)23-24(14)37-20-12-19(36-15(2)30)27(3,4)18(29(20,23)6)11-21(31)34-7/h8-10,13,18-20,23,25-26,33H,11-12H2,1-7H3/t18-,19+,20-,23+,25-,26-,28-,29+/m0/s1 |
| InChI Key | QPOFDJPNBLTBIL-OCKZNKFTSA-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) | 122.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-11-hydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8a622fa0-85bd-11ee-842e-f3847841fa40.jpg "2D Structure of methyl 2-[(1S,6aS,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-11-hydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.34% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.97% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.37% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.17% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.13% | 91.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
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.
| Cipadessa baccifera |
| PubChem | 163031366 |
| LOTUS | LTS0107964 |
| wikiData | Q105225519 |