EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:66453 - scutianthraquinone A

ChEBI IDCHEBI:66453
ChEBI Namescutianthraquinone A
Stars
DefinitionA member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities.
Last Modified14 June 2016
DownloadsMolfile
FormulaC39H32O13
Net Charge0
Average Mass708.672
Monoisotopic Mass708.18429
SMILESCCC(C)C(=O)OC1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C
InChIInChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3
InChIKeyLUBCWELSQUOSLN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Scutia myrtina (IPNI:718873-1) bark (BTO:0001301) PubMed (19282186)
Roles Classification
Biological Roles:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
ChEBI Ontology
Outgoing Relation(s)
scutianthraquinone A (CHEBI:66453) has role antimalarial (CHEBI:38068)
scutianthraquinone A (CHEBI:66453) has role antineoplastic agent (CHEBI:35610)
scutianthraquinone A (CHEBI:66453) has role metabolite (CHEBI:25212)
scutianthraquinone A (CHEBI:66453) is a dihydroxyanthraquinone (CHEBI:37484)
scutianthraquinone A (CHEBI:66453) is a methyl ester (CHEBI:25248)
scutianthraquinone A (CHEBI:66453) is a ring assembly (CHEBI:36820)
IUPAC Name 
dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylbutanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate
Registry NumbersSources
Reaxys:19363282Reaxys
CAS:1160579-07-6ChemIDplus
Citations