[6-[[7-Acetyloxy-15-(3-formylbut-3-en-2-yl)-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Internal ID | 16a59388-f71f-4679-9d45-803b9bb9c36b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [6-[[7-acetyloxy-15-(3-formylbut-3-en-2-yl)-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C(=C)C=O |
SMILES (Isomeric) | CC(C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C(=C)C=O |
InChI | InChI=1S/C37H56O10/c1-19(16-38)20(2)23-9-14-37-18-36(23,37)13-10-25-34(7)12-11-27(45-22(4)40)33(5,6)26(34)15-28(35(25,37)8)47-32-31(43)30(42)29(41)24(46-32)17-44-21(3)39/h16,20,23-32,41-43H,1,9-15,17-18H2,2-8H3 |
InChI Key | PLLGLZXFRKRKBT-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C37H56O10 |
Molecular Weight | 660.80 g/mol |
Exact Mass | 660.38734798 g/mol |
Topological Polar Surface Area (TPSA) | 149.00 Ų |
XlogP | 4.80 |
[6-[[7-Acetyloxy-15-(3-formylbut-3-en-2-yl)-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
CUMINDYSOSIDE A |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.64% | 97.47% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.09% | 95.58% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.85% | 98.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.03% | 95.71% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.51% | 96.47% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.26% | 82.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
CHEMBL5028 | O14672 | ADAM10 | 86.29% | 97.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.59% | 89.50% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.16% | 96.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.75% | 94.33% |
CHEMBL2581 | P07339 | Cathepsin D | 84.65% | 98.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.35% | 85.31% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.71% | 92.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.59% | 95.36% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.41% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.18% | 96.21% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.95% | 98.10% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 82.12% | 97.78% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.91% | 92.86% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.76% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.39% | 89.05% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.34% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.09% | 97.31% |
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.
Dysoxylum cumingianum |
PubChem | 177820 |
LOTUS | LTS0152092 |
wikiData | Q105211016 |