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CHEBI:72792 - lamellarin α 20-hydrogen sulfate

ChEBI IDCHEBI:72792
ChEBI Namelamellarin α 20-hydrogen sulfate
Stars
ASCII Namelamellarin alpha 20-hydrogen sulfate
DefinitionA heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor.
Last Modified7 April 2017
Submitternamrata
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FormulaC29H23NO11S
Net Charge0
Average Mass593.566
Monoisotopic Mass593.09918
SMILESCOc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O
InChIInChI=1S/C29H23NO11S/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)
InChIKeyJMOHRMCZYHDLSW-UHFFFAOYSA-N
Roles Classification
Biological Roles:
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.
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)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) has role HIV-1 integrase inhibitor (CHEBI:67268)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) is a alkaloid (CHEBI:22315)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) is a guaiacols (CHEBI:134251)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) is a heterocyclyl sulfate (CHEBI:37839)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) is a δ-lactone (CHEBI:18946)
lamellarin α 20-hydrogen sulfate (CHEBI:72792) is conjugate acid of lamellarin α 20-sulfate(1−) (CHEBI:72791)
Incoming Relation(s)
lamellarin α 20-sulfate(1−) (CHEBI:72791) is conjugate base of lamellarin α 20-hydrogen sulfate (CHEBI:72792)
IUPAC Name 
14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl hydrogen sulfate