[(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-10-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
| Internal ID | c536e229-4121-499f-ad12-1d20b8674440 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-10-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3OC(=O)C)C)C6=COC=C6)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)OC2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(C[C@@H]3OC(=O)C)C)C6=COC=C6)C)C |
| InChI | InChI=1S/C30H36O10/c1-15(31)36-18-13-28(6)23(17-9-11-35-14-17)38-25(34)24-30(28,40-24)29(7)20(37-16(2)32)12-19-26(3,4)39-21(33)8-10-27(19,5)22(18)29/h8-11,14,18-20,22-24H,12-13H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28-,29+,30+/m0/s1 |
| InChI Key | KBHXMBRAEKSSSL-YOEPIPLCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H36O10 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.50 |
| BDBM50570384 |
![2D Structure of [(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-10-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee7e1410-85d4-11ee-b847-fbf8d7b8e217.jpg "2D Structure of [(1S,2R,4S,7S,8S,10S,11R,12R,18R,20R)-10-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.38% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.37% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.40% | 94.08% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.31% | 95.38% |
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.
| Cedrela odorata |
| PubChem | 24882531 |
| LOTUS | LTS0199388 |
| wikiData | Q105138243 |