EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:65715 - cystodytin I

ChEBI IDCHEBI:65715
ChEBI Namecystodytin I
Stars
DefinitionAn alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells.
Last Modified7 March 2018
DownloadsMolfile
FormulaC40H51N3O4
Net Charge0
Average Mass637.865
Monoisotopic Mass637.38796
SMILESC/C=C(\C)C(=O)NCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C40H51N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+
InChIKeyFHZKLFIPDDMQDJ-CTYVZSGPSA-N
Species of MetaboliteComponentSourceComments
Cystodytes dellechiajei (ncbitaxon:260824) - PubMed (1812214)
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)
cystodytin I (CHEBI:65715) has functional parent cystodytin E (CHEBI:65711)
cystodytin I (CHEBI:65715) has functional parent elaidic acid (CHEBI:27997)
cystodytin I (CHEBI:65715) has functional parent tiglic acid (CHEBI:9592)
cystodytin I (CHEBI:65715) has role antineoplastic agent (CHEBI:35610)
cystodytin I (CHEBI:65715) has role metabolite (CHEBI:25212)
cystodytin I (CHEBI:65715) is a alkaloid ester (CHEBI:38481)
cystodytin I (CHEBI:65715) is a enamide (CHEBI:51751)
cystodytin I (CHEBI:65715) is a enone (CHEBI:51689)
cystodytin I (CHEBI:65715) is a organic heterotetracyclic compound (CHEBI:38163)
cystodytin I (CHEBI:65715) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
2-{[(2E)-2-methylbut-2-enoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-octadec-9-enoate
Manual XrefsDatabases
10473438ChemSpider
Citations