Summary

IMPPAT Phytochemical identifier: IMPHY002330

Phytochemical name: 16-Dehydroadynerigenin-beta-d-diginoside

Synonymous chemical names:
16-dehydroadynerigenin-beta-d-diginoside, 16-dehydroadynerigenin-beta-d-digitaloside

Chemical structure information

SMILES:
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C

InChI:
InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1

InChIKey:
VCVUOYGJEFVXDV-YBQUAYIVSA-N

DeepSMILES:
CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC=C5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C

Functional groups:
CC=C(C)C1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CC35CCC3CC(CC6CCCCC6)CCC3C5CCC24)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.319

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Chemical structure download