kidjoranin-3-O-beta-digitoxopyranoside (CHEBI:66145)

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CHEBI:66145 - kidjoranin-3-O-β-digitoxopyranoside

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ChEBI ID	CHEBI:66145
ChEBI Name	kidjoranin-3-O-β-digitoxopyranoside
Stars
ASCII Name	kidjoranin-3-O-beta-digitoxopyranoside
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	C36H48O10
Net Charge	0
Average Mass	640.770
Monoisotopic Mass	640.32475
SMILES	[H][C@]1(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@]3([H])C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)C[C@H](O)[C@H](O)[C@@H](C)O1
InChI	InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1
InChIKey	PIWUFWOLNMAXSJ-WAHAIZDPSA-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-β-digitoxopyranoside (CHEBI:66145) has parent hydride pregnane (CHEBI:8386)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) has role antineoplastic agent (CHEBI:35610)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) has role metabolite (CHEBI:25212)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a 17β-hydroxy steroid (CHEBI:35343)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a cinnamate ester (CHEBI:36087)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a deoxy hexoside (CHEBI:35315)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a methyl ketone (CHEBI:51867)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a steroid ester (CHEBI:47880)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a steroid saponin (CHEBI:61655)
	kidjoranin-3-O-β-digitoxopyranoside (CHEBI:66145) is a tertiary α-hydroxy ketone (CHEBI:139592)

IUPAC Name
(3β,12β,14β,17α)-3-[(2,6-dideoxy-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:15851977	Reaxys

Citations