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CHEBI:66670 - maoecrystal Z

ChEBI IDCHEBI:66670
ChEBI Namemaoecrystal Z
Stars
DefinitionA tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells.
Last Modified4 April 2013
DownloadsMolfile
FormulaC22H30O6
Net Charge0
Average Mass390.476
Monoisotopic Mass390.20424
SMILES[H][C@@]12[C@H](OC(C)=O)C[C@@H](C(=C)C=O)C[C@]13C(=O)OC[C@]21CCCC(C)(C)[C@@]1([H])[C@@H]3O
InChIInChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,21-,22+/m1/s1
InChIKeyWAOUILKFOLDIAX-NJOKITKISA-N
Species of MetaboliteComponentSourceComments
Isodon eriocalyx (IPNI:448573-1) leaf (BTO:0000713) PubMed (17020288)
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
maoecrystal Z (CHEBI:66670) has role antineoplastic agent (CHEBI:35610)
maoecrystal Z (CHEBI:66670) has role metabolite (CHEBI:25212)
maoecrystal Z (CHEBI:66670) is a acetate ester (CHEBI:47622)
maoecrystal Z (CHEBI:66670) is a aldehyde (CHEBI:17478)
maoecrystal Z (CHEBI:66670) is a bridged compound (CHEBI:35990)
maoecrystal Z (CHEBI:66670) is a tetracyclic diterpenoid (CHEBI:52557)
maoecrystal Z (CHEBI:66670) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(4aS,4bS,5R,7S,8aS,9S,9aR)-9-hydroxy-1,1-dimethyl-10-oxo-7-(3-oxoprop-1-en-2-yl)decahydro-4bH-4a,8a-(methanooxymethano)fluoren-5-yl acetate
Synonym  Source
6β-hydroxy-11α-acetoxy-6,7:8,15-di-seco-7,20-olide-6,8-cyclo-ent-kaur-16-en-15-aldehydeChEBI
Registry NumbersSources
Reaxys:10606514Reaxys
Citations