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CHEBI:1730 - 4'-demethylpodophyllotoxin

ChEBI IDCHEBI:1730
ChEBI Name4'-demethylpodophyllotoxin
Stars
DefinitionAn organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol.
Last Modified28 July 2014
DownloadsMolfile
FormulaC21H20O8
Net Charge0
Average Mass400.383
Monoisotopic Mass400.11582
SMILES[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3c(cc1[C@@H]2O)OCO3
InChIInChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
InChIKeyYVCVYCSAAZQOJI-BTINSWFASA-N
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.
ChEBI Ontology
Outgoing Relation(s)
4'-demethylpodophyllotoxin (CHEBI:1730) has role metabolite (CHEBI:25212)
4'-demethylpodophyllotoxin (CHEBI:1730) is a furonaphthodioxole (CHEBI:50307)
4'-demethylpodophyllotoxin (CHEBI:1730) is a organic heterotetracyclic compound (CHEBI:38163)
4'-demethylpodophyllotoxin (CHEBI:1730) is a phenols (CHEBI:33853)
IUPAC Name 
(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Synonyms  Source
4'-O-demethylpodophyllotoxinChEBI
O4'-demethylpodophyllotoxinChEBI
Manual XrefsDatabases
C10553KEGG COMPOUND
C00002595KNApSAcK
Registry NumbersSources
Reaxys:99005Reaxys
CAS:40505-27-9KEGG COMPOUND
CAS:40505-27-9ChemIDplus
Citations