[5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate
| Internal ID | 64373fea-ba7a-4b5c-849b-1b11782e9f2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [5,7-diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3 |
| InChI Key | MSOGCLLYGZKBRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H50O11 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 670.33531241 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/37b825e0-84ca-11ee-a402-c77b35d1a949.jpg "2D Structure of [5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate")
| 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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.58% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.26% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.16% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.39% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.55% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.01% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.14% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.51% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.38% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 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.
| Melia azedarach |
| PubChem | 72990270 |
| LOTUS | LTS0130389 |
| wikiData | Q105171304 |