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CHEBI:223882 - Pestalazine A

ChEBI IDCHEBI:223882
ChEBI NamePestalazine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H38N6O4
Net Charge0
Average Mass630.749
Monoisotopic Mass630.29545
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2cnc3c(C45C[C@H]6C(=O)N[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cccc23)NC1=O
InChIInChI=1S/C37H38N6O4/c1-20(2)15-27-32(44)40-28(33(45)39-27)17-22-19-38-31-23(22)11-8-13-25(31)37-18-30-34(46)41-29(16-21-9-4-3-5-10-21)35(47)43(30)36(37)42-26-14-7-6-12-24(26)37/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28+,29-,30+,36-,37?/m1/s1
InChIKeyYBZQMAQAADAOGH-KWTBDXKOSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (18855443)
ChEBI Ontology
Outgoing Relation(s)
Pestalazine A (CHEBI:223882) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4R,7S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
78438270ChemSpider