EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:50305 - podophyllotoxin

ChEBI IDCHEBI:50305
ChEBI Namepodophyllotoxin
Stars
DefinitionAn organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts.
Secondary ChEBI IDsCHEBI:8280, CHEBI:45070
Last Modified22 February 2017
SubmitterMarcus Ennis
DownloadsMolfile

FormulaC22H22O8
Net Charge0
Average Mass414.410
Monoisotopic Mass414.13147
SMILES[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3c(cc1[C@@H]2O)OCO3
InChIInChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
InChIKeyYJGVMLPVUAXIQN-XVVDYKMHSA-N

Wikipedia
Roles Classification

ChEBI Ontology
IUPAC Name 
(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Synonyms  Source
PodophyllotoxinKEGG COMPOUND
9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONEPDBeChem
PodofiloxChemIDplus
Podophyllinic acid lactoneChemIDplus
PPTChEBI
(−)-podophyllotoxinChEBI
Brand Names  Source
CondyloxKEGG DRUG
Podophyllotoxin 7DrugBank
Manual XrefsDatabases
C10874KEGG COMPOUND
PODPDBeChem
D05529KEGG DRUG
DB01179DrugBank
PodophyllotoxinWikipedia
HMDB0031452HMDB
C00000610KNApSAcK
LSM-3055LINCS
3481DrugCentral
Registry NumbersSources
Reaxys:99163Reaxys
CAS:518-28-5KEGG COMPOUND
CAS:518-28-5ChemIDplus
Citations