[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylpropanoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (Z)-2-methylbut-2-enoate
Internal ID | 69fb75d1-23dc-4842-b12a-9f8d2e01487f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylpropanoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C(C3OC(=O)C(C)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@H]2[C@]1([C@H]([C@]([C@@H]3OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C |
InChI | InChI=1S/C40H54O12/c1-12-21(4)37(45)51-30-17-29(50-24(7)42)38(8)19-48-33-34(38)39(30,9)28(16-31(43)46-11)40(10,35(33)52-36(44)20(2)3)32-22(5)26(25-13-14-47-18-25)15-27(32)49-23(6)41/h12-14,18,20,26-30,33-35H,15-17,19H2,1-11H3/b21-12-/t26-,27+,28-,29-,30+,33-,34-,35-,38-,39+,40-/m1/s1 |
InChI Key | SZFHJFQBAFXSCJ-CQHPXLGCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H54O12 |
Molecular Weight | 726.80 g/mol |
Exact Mass | 726.36152715 g/mol |
Topological Polar Surface Area (TPSA) | 154.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
![2D Structure of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylpropanoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (Z)-2-methylbut-2-enoate 2D Structure of [(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylpropanoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/deb1c950-8761-11ee-a51b-df4bdf368e9a.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 | 99.03% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.52% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.49% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.84% | 96.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.21% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.13% | 87.67% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.80% | 94.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.16% | 93.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 83.40% | 97.50% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.64% | 89.44% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.62% | 98.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.23% | 91.24% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.51% | 81.11% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.23% | 94.00% |
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 | 163188426 |
LOTUS | LTS0095421 |
wikiData | Q105264094 |