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CHEBI:66548 - lamellarin α 20-sulfate

Default Structure
ChEBI IDCHEBI:66548
ChEBI Namelamellarin α 20-sulfate
Stars
ASCII Namelamellarin alpha 20-sulfate
DefinitionAn organic sodium salt of lamellarin α 20-hydrogen sulfate. It is isolated from an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase.
Last Modified7 November 2024
DownloadsMolfile
FormulaC29H22NO11S.Na
Net Charge0
Average Mass615.548
Monoisotopic Mass615.08113
SMILESCOc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)[O-])cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O.[Na+]
InChIInChI=1S/C29H23NO11S.Na/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30;/h5-13,31H,1-4H3,(H,33,34,35);/q;+1/p-1
InChIKeyXFFQTURHMBFHKK-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
unclassified Ascidiacea (ncbitaxon:948983) - PubMed (10354398) Ascidian (IIC-197) Strain: IIC-197
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 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
ChEBI Ontology
Outgoing Relation(s)
lamellarin α 20-sulfate (CHEBI:66548) has part lamellarin α 20-sulfate(1−) (CHEBI:72791)
lamellarin α 20-sulfate (CHEBI:66548) has role HIV-1 integrase inhibitor (CHEBI:67268)
lamellarin α 20-sulfate (CHEBI:66548) has role metabolite (CHEBI:25212)
lamellarin α 20-sulfate (CHEBI:66548) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium 14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl sulfate
Registry NumbersSources
Reaxys:8382319Reaxys
Citations