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CHEBI:67856 - pescaprein XXVI

ChEBI IDCHEBI:67856
ChEBI Namepescaprein XXVI
Stars
DefinitionA resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line.
Last Modified3 September 2015
DownloadsMolfile
FormulaC69H110O25
Net Charge0
Average Mass1339.614
Monoisotopic Mass1338.73362
SMILES[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H]3O)[C@H](C)O[C@@H](O[C@@]3([H])[C@H](C)O[C@H]4O[C@@]5([H])[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)O[C@H](C)[C@H](O)[C@@H]5O)[C@@H]2OC(=O)CCCCCCCCC)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(91-66-54(78)59(56(41(7)83-66)90-64(80)38(3)4)88-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)92-57-42(8)84-67-55(79)60(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-68-61(93-67)52(76)50(74)40(6)82-68/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3/b37-36+/t39-,40+,41-,42-,43-,45-,49-,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,65-,66-,67-,68-,69-/m0/s1
InChIKeyZBJCKZGRNIECHV-XCUAYSHFSA-N
Species of MetaboliteComponentSourceComments
Ipomoea pes-caprae (ncbitaxon:89656) aerial part (BTO:0001658) PubMed (21338052) The air-dried aerial parts were powdered and refluxed with 95% EtOH
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
pescaprein XXVI (CHEBI:67856) has functional parent trans-cinnamic acid (CHEBI:35697)
pescaprein XXVI (CHEBI:67856) has functional parent decanoic acid (CHEBI:30813)
pescaprein XXVI (CHEBI:67856) has functional parent isobutyric acid (CHEBI:16135)
pescaprein XXVI (CHEBI:67856) has functional parent jalapinolic acid (CHEBI:75785)
pescaprein XXVI (CHEBI:67856) has role metabolite (CHEBI:25212)
pescaprein XXVI (CHEBI:67856) is a cinnamate ester (CHEBI:36087)
pescaprein XXVI (CHEBI:67856) is a decanoate ester (CHEBI:87658)
pescaprein XXVI (CHEBI:67856) is a macrocyclic lactone (CHEBI:63944)
pescaprein XXVI (CHEBI:67856) is a pentasaccharide derivative (CHEBI:63566)
pescaprein XXVI (CHEBI:67856) is a resin glycoside (CHEBI:75756)
Registry NumbersSources
Reaxys:21523281Reaxys
Citations