[20-Acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
Internal ID | a414e1f0-86ea-473c-adb1-bab4f70681a6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(C(C(=O)C4C3(CO1)C(CC2OC(=O)C)O)O)C)C6=COC=C6)C)O)C |
SMILES (Isomeric) | CCC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(C(C(=O)C4C3(CO1)C(CC2OC(=O)C)O)O)C)C6=COC=C6)C)O)C |
InChI | InChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3 |
InChI Key | SHLVVCZKGYIGEH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O11 |
Molecular Weight | 616.70 g/mol |
Exact Mass | 616.28836222 g/mol |
Topological Polar Surface Area (TPSA) | 170.00 Ų |
XlogP | 1.90 |
There are no found synonyms. |
![2D Structure of [20-Acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate 2D Structure of [20-Acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9a1e33a0-8531-11ee-8ece-5d96052a9e30.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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.48% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.23% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.46% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.00% | 97.28% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.69% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.08% | 95.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.02% | 92.62% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.95% | 97.79% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.22% | 96.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 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 | 73657024 |
LOTUS | LTS0055379 |
wikiData | Q105253054 |