[(1S,3S,4R,5S,6S,8S,10S,16S,23S,24R,25R,26R)-16-acetyloxy-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (Z)-2-methylbut-2-enoate
Internal ID | 5bcb235b-c728-4486-bf55-df77ce257d9e |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | [(1S,3S,4R,5S,6S,8S,10S,16S,23S,24R,25R,26R)-16-acetyloxy-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CCCC1CCCCCC(C(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)O)O)O)OC(=O)C(=CC)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C |
SMILES (Isomeric) | CCC[C@H]1CCCCC[C@@H](C(=O)CCC(=O)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3O1)C)O)O)O)OC(=O)/C(=C\C)/C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C |
InChI | InChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-30(53-26(5)43)29(44)20-22-32(45)51-23-31-37(56-33(46)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)36(49)41(55-31)58-39-35(48)34(47)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28,30-31,34-39,41-42,47-49H,6,9,12-14,17-18,20,22-23H2,1-5H3/b21-19+,24-7-/t25-,28-,30-,31-,34+,35+,36+,37+,38+,39-,41-,42+/m0/s1 |
InChI Key | ZGJXOLWJZBARNR-IVHKYEQMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H58O16 |
Molecular Weight | 818.90 g/mol |
Exact Mass | 818.37248576 g/mol |
Topological Polar Surface Area (TPSA) | 220.00 Ų |
XlogP | 4.00 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.07% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.13% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.47% | 96.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.30% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.28% | 83.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.79% | 91.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.75% | 93.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.72% | 92.62% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.67% | 93.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
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.
Eupatorium japonicum |
Helianthus annuus |
Helianthus gracilentus |
Helianthus maximiliani |
Helianthus resinosus |
Ipomoea squamosa |
Ophryosporus lorentzii |
Perityle emoryi |
Tithonia rotundifolia |
PubChem | 102397824 |
LOTUS | LTS0099523 |
wikiData | Q105386237 |