EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:65468 - bauhinoxepin A

Default Structure
ChEBI IDCHEBI:65468
ChEBI Namebauhinoxepin A
Stars
DefinitionAn organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity.
Last Modified19 November 2012
DownloadsMolfile
FormulaC20H18O4
Net Charge0
Average Mass322.360
Monoisotopic Mass322.12051
SMILESCc1c(O)c2c(c3c1OC(C)(C)C=C3)C=Cc1c(O)cccc1O2
InChIInChI=1S/C20H18O4/c1-11-17(22)19-12(13-9-10-20(2,3)24-18(11)13)7-8-14-15(21)5-4-6-16(14)23-19/h4-10,21-22H,1-3H3
InChIKeyBQFBLGBPUARBGM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bauhinia saccocalyx (IPNI:481650-1) root (BTO:0001188) DOI (10.1002/hlca.200490006)
Roles Classification
Biological Roles:
antimycobacterial drug  A drug used to treat or prevent infections caused by Mycobacteria, a genus of actinobacteria. Aerobic and nonmotile, members of the genus include the pathogens responsible for causing tuberculosis and leprosy.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antimycobacterial drug  A drug used to treat or prevent infections caused by Mycobacteria, a genus of actinobacteria. Aerobic and nonmotile, members of the genus include the pathogens responsible for causing tuberculosis and leprosy.
ChEBI Ontology
Outgoing Relation(s)
bauhinoxepin A (CHEBI:65468) has role antimycobacterial drug (CHEBI:64912)
bauhinoxepin A (CHEBI:65468) has role metabolite (CHEBI:25212)
bauhinoxepin A (CHEBI:65468) is a cyclic ether (CHEBI:37407)
bauhinoxepin A (CHEBI:65468) is a organic heterotetracyclic compound (CHEBI:38163)
bauhinoxepin A (CHEBI:65468) is a polyphenol (CHEBI:26195)
IUPAC Name 
3,3,5-trimethyl-3H-chromeno[6,5-b][1]benzoxepine-6,11-diol
Registry NumbersSources
Reaxys:9794360Reaxys