kalopanaxsaponin C (CHEBI:69372)

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CHEBI:69372 - kalopanaxsaponin C

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ChEBI ID	CHEBI:69372
ChEBI Name	kalopanaxsaponin C
Stars
Definition	A triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus.
Last Modified	15 January 2014
Downloads	Molfile

Formula	C65H106O31
Net Charge	0
Average Mass	1383.532
Monoisotopic Mass	1382.67181
SMILES	[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O[C@]8([H])OC[C@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@]8([H])O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@]7([H])CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(21-67)90-53(49(83)44(51)78)86-23-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(95-55-46(80)41(75)37(71)26(2)88-55)50(29(69)22-85-58)93-56-47(81)42(76)38(72)30(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1
InChIKey	WPOFJVWZECLVLS-SLQVDRJLSA-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)
	kalopanaxsaponin C (CHEBI:69372) has functional parent hederagenin (CHEBI:69579)
	kalopanaxsaponin C (CHEBI:69372) has role anti-inflammatory agent (CHEBI:67079)
	kalopanaxsaponin C (CHEBI:69372) has role plant metabolite (CHEBI:76924)
	kalopanaxsaponin C (CHEBI:69372) is a carboxylic ester (CHEBI:33308)
	kalopanaxsaponin C (CHEBI:69372) is a pentacyclic triterpenoid (CHEBI:25872)
	kalopanaxsaponin C (CHEBI:69372) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
6-deoxy-α-L-mannopyranosyl-(1→4)-β-D-glucopyranosyl-(1→6)-1-O-[(3β)-3-{[6-deoxy-α-L-mannopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

Synonym	Source
3-O-β-D-glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranosylhederagenin-28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester	ChEBI

Registry Numbers	Sources
Reaxys:5488836	Reaxys
CAS:121449-76-1	ChemIDplus

Citations