[5,7-Diacetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-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 | 7dd95ae9-7fe5-42d7-926c-70baa468d6f3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [5,7-diacetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-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(=O)C)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(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
InChI | InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(7,18-46-32)28(48-22(5)40)16-29(49-23(6)41)37(33,8)27(15-30(42)44-10)38(34,9)31-20(3)25(24-12-13-45-17-24)14-26(31)47-21(4)39/h11-13,17,25-29,32-34H,14-16,18H2,1-10H3 |
InChI Key | PWNMHYCRLXJKMN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H50O12 |
Molecular Weight | 698.80 g/mol |
Exact Mass | 698.33022703 g/mol |
Topological Polar Surface Area (TPSA) | 154.00 Ų |
XlogP | 4.10 |
There are no found synonyms. |
![2D Structure of [5,7-Diacetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-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 2D Structure of [5,7-Diacetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-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/b3ec0070-82bf-11ee-8206-19ed59f17150.jpg)
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 | 98.72% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.76% | 81.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.42% | 87.67% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.37% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.53% | 90.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.83% | 96.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.56% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.98% | 93.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.89% | 94.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.32% | 92.62% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.89% | 97.53% |
CHEMBL2581 | P07339 | Cathepsin D | 84.17% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.34% | 91.24% |
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 | 73176988 |
LOTUS | LTS0167552 |
wikiData | Q105215913 |