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CHEBI:67858 - pescaprein XXVIII

ChEBI IDCHEBI:67858
ChEBI Namepescaprein XXVIII
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 Modified27 August 2015
DownloadsMolfile
FormulaC68H108O25
Net Charge0
Average Mass1325.587
Monoisotopic Mass1324.71797
SMILES[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[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)CCCCCCC)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C68H108O25/c1-10-13-15-19-27-34-46(70)88-62-61(93-64-52(76)50(74)48(72)38(5)80-64)57(90-65-53(77)58(55(40(7)82-65)89-63(79)37(4)12-3)87-47(71)36-35-43-29-24-22-25-30-43)42(9)84-68(62)91-56-41(8)83-66-54(78)59(56)86-45(69)33-28-21-18-16-17-20-26-32-44(31-23-14-11-2)85-67-60(92-66)51(75)49(73)39(6)81-67/h22,24-25,29-30,35-42,44,48-62,64-68,72-78H,10-21,23,26-28,31-34H2,1-9H3/b36-35+/t37-,38-,39+,40-,41-,42-,44-,48-,49-,50+,51-,52+,53+,54+,55-,56-,57-,58-,59-,60+,61+,62+,64-,65-,66-,67-,68-/m0/s1
InChIKeyWMRCZJJWLYGRFG-ZQHADSKGSA-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 XXVIII (CHEBI:67858) has functional parent (S)-2-methylbutyric acid (CHEBI:38655)
pescaprein XXVIII (CHEBI:67858) has functional parent trans-cinnamic acid (CHEBI:35697)
pescaprein XXVIII (CHEBI:67858) has functional parent jalapinolic acid (CHEBI:75785)
pescaprein XXVIII (CHEBI:67858) has role metabolite (CHEBI:25212)
pescaprein XXVIII (CHEBI:67858) is a cinnamate ester (CHEBI:36087)
pescaprein XXVIII (CHEBI:67858) is a macrocyclic lactone (CHEBI:63944)
pescaprein XXVIII (CHEBI:67858) is a octanoate ester (CHEBI:87657)
pescaprein XXVIII (CHEBI:67858) is a pentasaccharide derivative (CHEBI:63566)
pescaprein XXVIII (CHEBI:67858) is a resin glycoside (CHEBI:75756)
Registry NumbersSources
Reaxys:21523280Reaxys
Citations