cassiaside C2 (CHEBI:65598)

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CHEBI:65598 - cassiaside C2

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ChEBI ID	CHEBI:65598
ChEBI Name	cassiaside C2
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Definition	An organic heterotricyclic compound that is 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one attached to a tetrasaccharide residue at position 9 via a glycosidic linkage. Isolated from Cassia obtusifolia, it exhibits anti-allergic activity.
Last Modified	29 July 2013
Downloads	Molfile

Formula	C39H52O25
Net Charge	0
Average Mass	920.820
Monoisotopic Mass	920.27977
SMILES	[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4cc5cc(C)oc(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChI	InChI=1S/C39H52O25/c1-11-3-12-4-13-5-14(55-2)6-15(20(13)26(46)21(12)35(54)58-11)59-38-31(51)28(48)23(43)18(62-38)10-57-37-33(53)34(25(45)17(8-41)61-37)64-39-32(52)29(49)24(44)19(63-39)9-56-36-30(50)27(47)22(42)16(7-40)60-36/h3-6,16-19,22-25,27-34,36-53H,7-10H2,1-2H3/t16-,17-,18-,19-,22-,23-,24-,25-,27+,28+,29+,30-,31-,32-,33-,34+,36-,37-,38-,39+/m1/s1
InChIKey	VHWFKCUSOFJPLV-XVRRVUIKSA-N

Species of Metabolite	Component	Source	Comments
Cassia obtusifolia (ncbitaxon:346985)	seed (BTO:0001226)	PubMed (9810700)

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. histamine antagonist Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists.
Application:	histamine antagonist Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists.

ChEBI Ontology

Outgoing Relation(s)
	cassiaside C2 (CHEBI:65598) has role histamine antagonist (CHEBI:37956)
	cassiaside C2 (CHEBI:65598) has role metabolite (CHEBI:25212)
	cassiaside C2 (CHEBI:65598) is a aromatic ether (CHEBI:35618)
	cassiaside C2 (CHEBI:65598) is a isochromenes (CHEBI:38761)
	cassiaside C2 (CHEBI:65598) is a organic heterotricyclic compound (CHEBI:26979)
	cassiaside C2 (CHEBI:65598) is a phenols (CHEBI:33853)
	cassiaside C2 (CHEBI:65598) is a tetrasaccharide derivative (CHEBI:63567)
	cassiaside C2 (CHEBI:65598) is a δ-lactone (CHEBI:18946)

IUPAC Name
10-hydroxy-7-methoxy-3-methyl-1-oxo-1H-benzo[g]isochromen-9-yl β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside

Synonym	Source
toralactone 9-O-β-D-glucopyranosyl-(1→6)-O-β-D-glucopyranosyl- (1→3)-O-β-D-glucopyranosyl-(1→6)-O-β-D-glucopyranoside	ChEBI

Registry Numbers	Sources
Reaxys:8251276	Reaxys

Citations