ChEBI

CHEBI:65623 - 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one

ChEBI Name 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one ChEBI ID CHEBI:65623 ChEBI ASCII Name 3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one Definition A steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C60H90O26 Net Charge 0 Average Mass 1227.34100 Monoisotopic Mass 1226.57203 InChI InChI=1S/C60H90O26/c1-26(2)9-13-35(63)27(3)60(74)42(84-57-52(80-28(4)62)50(37(65)24-78-57)86-56-51(43(66)36(64)23-77-56)85-53(73)29-10-14-38(75-7)39(19-29)76-8)21-34-32-12-11-30-20-31(15-17-58(30,5)33(32)16-18-59(34,60)6)81-55-49(72)47(70)45(68)41(83-55)25-79-54-48(71)46(69)44(67)40(22-61)82-54/h10-11,14,19,26-27,31-34,36-37,40-52,54-57,61,64-72,74H,9,12-13,15-18,20-25H2,1-8H3/t27-,31-,32+,33-,34-,36+,37-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52+,54+,55+,56-,57-,58-,59-,60+/m0/s1 InChIKey QYISKDXFGLVJKT-PATYFCEOSA-N SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@@]3(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)c(OC)c4)[C@H]2OC(C)=O)[C@]3(O)[C@@H](C)C(=O)CCC(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 Metabolite of Species Details Ornithogalum thyrsoides (NCBI:txid484172) Found in bulb (BTO:0000159). See: PubMed Roles Classification Biological Role(s): metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via 3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one ) (via saponin ) Application(s): antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. (via 3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one ) View more via ChEBI Ontology ChEBI Ontology Outgoing 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) has functional parent 3,4-dimethoxybenzoic acid (CHEBI:296881) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) has role antineoplastic agent (CHEBI:35610) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) has role metabolite (CHEBI:25212) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a β-D-glucoside (CHEBI:22798) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a 17-hydroxy steroid (CHEBI:36838) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a acetate ester (CHEBI:47622) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a benzoate ester (CHEBI:36054) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a cholestanoid (CHEBI:50401) 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65623) is a steroid saponin (CHEBI:61655) IUPAC Name (3β,16β,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside Citation Type Source 12398536 PubMed citation Europe PMC Last Modified 30 July 2013