scutianthraquinone B (CHEBI:66454)

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CHEBI:66454 - scutianthraquinone B

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ChEBI ID	CHEBI:66454
ChEBI Name	scutianthraquinone B
Stars
Definition	A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities.
Last Modified	14 June 2016
Downloads	Molfile

Formula	C38H30O13
Net Charge	0
Average Mass	694.645
Monoisotopic Mass	694.16864
SMILES	COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc(C3(OC(=O)C(C)C)c4cccc(O)c4C(=O)c4c3cc(O)c(C(=O)OC)c4C)c1O)C2=O
InChI	InChI=1S/C38H30O13/c1-14(2)35(46)51-38(19-8-7-9-22(39)30(19)34(45)26-16(4)28(37(48)50-6)24(41)13-21(26)38)20-11-10-17-29(32(20)43)33(44)25-15(3)27(36(47)49-5)23(40)12-18(25)31(17)42/h7-14,39-41,43H,1-6H3
InChIKey	OWDCXJMCKGCGEQ-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Scutia myrtina (IPNI:718873-1)	bark (BTO:0001301)	PubMed (19282186)

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. 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.
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 B (CHEBI:66454) has role antimalarial (CHEBI:38068)
	scutianthraquinone B (CHEBI:66454) has role antineoplastic agent (CHEBI:35610)
	scutianthraquinone B (CHEBI:66454) has role metabolite (CHEBI:25212)
	scutianthraquinone B (CHEBI:66454) is a dihydroxyanthraquinone (CHEBI:37484)
	scutianthraquinone B (CHEBI:66454) is a methyl ester (CHEBI:25248)
	scutianthraquinone B (CHEBI:66454) is a ring assembly (CHEBI:36820)

IUPAC Name
dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylpropanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate

Registry Numbers	Sources
Reaxys:19363281	Reaxys
CAS:1160579-08-7	ChemIDplus

Citations