kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside (CHEBI:66144)

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CHEBI:66144 - kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside

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ChEBI ID	CHEBI:66144
ChEBI Name	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside
Stars
ASCII Name	kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside
Definition	A steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines.
Last Modified	7 February 2018
Downloads	Molfile

Formula	C44H62O13
Net Charge	0
Average Mass	798.967
Monoisotopic Mass	798.41904
SMILES	[H][C@]1(O[C@H]2[C@@H](OC)C[C@]([H])(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@]4([H])C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)C[C@H](OC)[C@H](O)[C@H](C)O1
InChI	InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1
InChIKey	LDOSJSVSRRNOHL-PGSCOJJMSA-N

Species of Metabolite	Component	Source	Comments
Cynanchum auriculatum (ncbitaxon:157409)	root (BTO:0001188)	PubMed (18401845)

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. 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)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) has parent hydride pregnane (CHEBI:8386)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) has role antineoplastic agent (CHEBI:35610)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) has role metabolite (CHEBI:25212)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a 17β-hydroxy steroid (CHEBI:35343)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a cinnamate ester (CHEBI:36087)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a deoxy oligosaccharide derivative (CHEBI:63339)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a methyl ketone (CHEBI:51867)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a steroid ester (CHEBI:47880)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a steroid saponin (CHEBI:61655)
	kidjoranin-3-O-α-diginopyranosyl-(1→4)-β-cymaropyranoside (CHEBI:66144) is a tertiary α-hydroxy ketone (CHEBI:139592)

IUPAC Name
(3β,12β,14β,17α)-3-{[2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-lyxo-hexopyranosyl)-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate

Synonym	Source
kidjoranin glycoside	ChEBI

Registry Numbers	Sources
Reaxys:15851978	Reaxys

Citations