Summary

IMPPAT Phytochemical identifier: IMPHY006693

Phytochemical name: 26-Desglucoavenacoside A

Synonymous chemical names:
26-desglucoavenacosides

External chemical identifiers:
CID:71768083, ChEBI:75932, ZINC:ZINC000263614921

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-39-34(53)32(51)30(49)20(2)56-39)36(55)37(28(17-47)59-41)60-40-35(54)33(52)31(50)27(16-46)58-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,20-,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-/m0/s1

InChIKey:
YLBOORQIYJNJAH-NHAVPJQQSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO)))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@](C)(OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.5

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Chemical structure download