rubiarboside G 28-acetate (CHEBI:69508)

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CHEBI:69508 - rubiarboside G 28-acetate

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ChEBI ID	CHEBI:69508
ChEBI Name	rubiarboside G 28-acetate
Stars
Definition	A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis.
Last Modified	20 January 2014
Downloads	Molfile

Formula	C44H72O15
Net Charge	0
Average Mass	841.045
Monoisotopic Mass	840.48712
SMILES	[H][C@@]1(O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@](C)(CC[C@@]6(COC(C)=O)[C@H](C(C)C)C[C@@H](O)[C@@]65[H])[C@]4([H])[C@@H](O)C[C@@]3([H])C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1
InChIKey	IWIDIYBHYIVHDJ-CDWPMCCOSA-N

Species of Metabolite	Component	Source	Comments
Rubia yunnanensis (IPNI:765385-1)	root (BTO:0001188)	PubMed (21973054)	Methanolic extract of air dried powdered roots.

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:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	rubiarboside G 28-acetate (CHEBI:69508) has role antineoplastic agent (CHEBI:35610)
	rubiarboside G 28-acetate (CHEBI:69508) has role plant metabolite (CHEBI:76924)
	rubiarboside G 28-acetate (CHEBI:69508) is a acetate ester (CHEBI:47622)
	rubiarboside G 28-acetate (CHEBI:69508) is a diol (CHEBI:23824)
	rubiarboside G 28-acetate (CHEBI:69508) is a disaccharide derivative (CHEBI:63353)
	rubiarboside G 28-acetate (CHEBI:69508) is a pentacyclic triterpenoid (CHEBI:25872)
	rubiarboside G 28-acetate (CHEBI:69508) is a triterpenoid saponin (CHEBI:61778)
	rubiarboside G 28-acetate (CHEBI:69508) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-9-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate

Synonym	Source
28-acetoxy-3β,7β,19α-trihydroxyarbor- 9(11)-en-3-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside	ChEBI

Registry Numbers	Sources
Reaxys:22020826	Reaxys

Citations