dipsacussaponin A (CHEBI:69374)

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CHEBI:69374 - dipsacussaponin A

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ChEBI ID	CHEBI:69374
ChEBI Name	dipsacussaponin A
Stars
Definition	A triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus.
Last Modified	15 January 2014
Downloads	Molfile

Formula	C42H68O14
Net Charge	0
Average Mass	796.992
Monoisotopic Mass	796.46091
SMILES	[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)CO
InChI	InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1
InChIKey	JZJSMQHXFBDMBB-RTQWZQBFSA-N

Species of Metabolite	Component	Source	Comments
Kalopanax pictus (ncbitaxon:46399)	stem (BTO:0001300)	PubMed (21870831)	Previous component: stem bark; Hot MeOH extract of dried stem bark

Roles Classification

Biological Roles:	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:	anti-inflammatory agent Any compound that has anti-inflammatory effects.

ChEBI Ontology

Outgoing Relation(s)
	dipsacussaponin A (CHEBI:69374) has functional parent hederagenin (CHEBI:69579)
	dipsacussaponin A (CHEBI:69374) has role anti-inflammatory agent (CHEBI:67079)
	dipsacussaponin A (CHEBI:69374) has role plant metabolite (CHEBI:76924)
	dipsacussaponin A (CHEBI:69374) is a diol (CHEBI:23824)
	dipsacussaponin A (CHEBI:69374) is a disaccharide derivative (CHEBI:63353)
	dipsacussaponin A (CHEBI:69374) is a pentacyclic triterpenoid (CHEBI:25872)
	dipsacussaponin A (CHEBI:69374) is a triterpenoid saponin (CHEBI:61778)
	dipsacussaponin A (CHEBI:69374) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
1-O-[(3β)-3,23-dihydroxy-28-oxoolean-12-en-28-yl]-6-O-β-D-glucopyranosyl-β-D-glucopyranose

Synonym	Source
hederagenin 28-O-β-D-glucopyranosyl-(1→6)-O-β-D-glucopyranosyl ester	ChEBI

Registry Numbers	Sources
Reaxys:5704401	Reaxys

Citations