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CHEBI:66538 - swertipunicoside

ChEBI IDCHEBI:66538
ChEBI Nameswertipunicoside
Stars
DefinitionA C-glycosyl compound that is the 2'-C-β-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea.
Last Modified24 April 2013
DownloadsMolfile
FormulaC33H26O17
Net Charge0
Average Mass694.554
Monoisotopic Mass694.11700
SMILESCOc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1
InChIInChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1
InChIKeyGNMLPEJAIRBAAO-FLJAPRSHSA-N
Species of MetaboliteComponentSourceComments
Swertia punicea (ncbitaxon:137131) whole plant (BTO:0001461) DOI (10.1021/jo00025a032)
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.
HIV-1 reverse transcriptase inhibitor  An entity which inhibits the activity of HIV-1 reverse transcriptase.
ChEBI Ontology
Outgoing Relation(s)
swertipunicoside (CHEBI:66538) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756)
swertipunicoside (CHEBI:66538) has role metabolite (CHEBI:25212)
swertipunicoside (CHEBI:66538) is a C-glycosyl compound (CHEBI:20857)
swertipunicoside (CHEBI:66538) is a aromatic ether (CHEBI:35618)
swertipunicoside (CHEBI:66538) is a biaryl (CHEBI:64459)
swertipunicoside (CHEBI:66538) is a polyphenol (CHEBI:26195)
swertipunicoside (CHEBI:66538) is a xanthones (CHEBI:51149)
IUPAC Name 
(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol
Synonym  Source
1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-β-D-glucopyranosideChEBI
Registry NumbersSources
Reaxys:5372848Reaxys
CAS:137570-21-9ChemIDplus
Citations