methyl (2S)-2-acetyloxy-2-[(1R,2R,4R,5R,6R,11S,12S,13S,14R,15R,17S,18R)-4,14-diacetyloxy-6-(furan-3-yl)-2,11,12,13,17-pentahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetate
| Internal ID | 2f0799be-cff0-4351-a058-0ff2626f5e50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (2S)-2-acetyloxy-2-[(1R,2R,4R,5R,6R,11S,12S,13S,14R,15R,17S,18R)-4,14-diacetyloxy-6-(furan-3-yl)-2,11,12,13,17-pentahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C3(C(C4(CC3(C(C4OC(=O)C)(C(C2(C5=CC(=O)OC(C15C)C6=COC=C6)O)O)O)O)C)C(C(=O)OC)OC(=O)C)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@]2([C@]3([C@@H]([C@]4(C[C@]3([C@@]([C@@H]4OC(=O)C)([C@H]([C@]2(C5=CC(=O)O[C@@H]([C@@]15C)C6=COC=C6)O)O)O)O)C)[C@@H](C(=O)OC)OC(=O)C)C)O |
| InChI | InChI=1S/C33H40O16/c1-14(34)46-19-11-30(40)29(6)22(21(24(38)44-7)47-15(2)35)27(4)13-31(29,41)33(43,26(27)48-16(3)36)25(39)32(30,42)18-10-20(37)49-23(28(18,19)5)17-8-9-45-12-17/h8-10,12,19,21-23,25-26,39-43H,11,13H2,1-7H3/t19-,21+,22-,23-,25+,26-,27-,28-,29-,30-,31+,32+,33+/m1/s1 |
| InChI Key | XNXRDWMIDOTUNH-BFOQWGHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O16 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-acetyloxy-2-[(1R,2R,4R,5R,6R,11S,12S,13S,14R,15R,17S,18R)-4,14-diacetyloxy-6-(furan-3-yl)-2,11,12,13,17-pentahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c451cb10-85b0-11ee-aba6-b5062caa14f9.jpg "2D Structure of methyl (2S)-2-acetyloxy-2-[(1R,2R,4R,5R,6R,11S,12S,13S,14R,15R,17S,18R)-4,14-diacetyloxy-6-(furan-3-yl)-2,11,12,13,17-pentahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-18-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.33% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.29% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.11% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 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 | 162884087 |
| LOTUS | LTS0124914 |
| wikiData | Q105332067 |