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CHEBI:66123 - jerantinine E

ChEBI IDCHEBI:66123
ChEBI Namejerantinine E
Stars
DefinitionAn indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells.
Last Modified30 March 2015
DownloadsMolfile
FormulaC22H28N2O4
Net Charge0
Average Mass384.476
Monoisotopic Mass384.20491
SMILES[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4cc(OC)c(O)cc4[C@@]12CC3
InChIInChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyZURZSBHWLYFFBR-FKBYEOEOSA-N
Species of MetaboliteComponentSourceComments
Tabernaemontana corymbosa (IPNI:82070-1) leaf (BTO:0000713) PubMed (18778099)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
jerantinine E (CHEBI:66123) has functional parent jerantinine A (CHEBI:66119)
jerantinine E (CHEBI:66123) has role antineoplastic agent (CHEBI:35610)
jerantinine E (CHEBI:66123) has role metabolite (CHEBI:25212)
jerantinine E (CHEBI:66123) is a alkaloid ester (CHEBI:38481)
jerantinine E (CHEBI:66123) is a aromatic ether (CHEBI:35618)
jerantinine E (CHEBI:66123) is a indole alkaloid (CHEBI:38958)
jerantinine E (CHEBI:66123) is a methyl ester (CHEBI:25248)
jerantinine E (CHEBI:66123) is a organic heteropentacyclic compound (CHEBI:38164)
jerantinine E (CHEBI:66123) is a phenols (CHEBI:33853)
IUPAC Name 
methyl (5α,12β,19α)-15-hydroxy-16-methoxy-2,3-didehydroaspidospermidine-3-carboxylate
Registry NumbersSources
Reaxys:19172523Reaxys
Citations