CHEBI:223882 - Pestalazine A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pestalazine A
ChEBI ID CHEBI:223882
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H38N6O4
Net Charge 0
Average Mass 630.749
Monoisotopic Mass 630.29545
InChI InChI=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
InChIKey YBZQMAQAADAOGH-KWTBDXKOSA-N
SMILES O=C1N2[C@H]3NC=4C=CC=CC4C3(C5=C6NC=C(C6=CC=C5)C[C@@H]7NC(=O)[C@@H](CC(C)C)NC7=O)C[C@H]2C(=O)N[C@@H]1CC8=CC=CC=C8
Metabolite of Species Details
Pseudopestalotiopsis theae (NCBI:txid218556) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78438270 ChemSpider
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