Summary

IMPPAT Phytochemical identifier: IMPHY013587

Phytochemical name: Adynerigenin beta-neritrioside

Synonymous chemical names:
adynerigenin-beta-neritrioside

External chemical identifiers:
CID:91886678, ZINC:ZINC000252483707, MolPort-039-052-696

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Chemical structure information

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

InChI:
InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-/m1/s1

InChIKey:
FHDXJOXIIORNFS-HRQGBTQPSA-N

DeepSMILES:
CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CC35CCC3CC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CCC3C5CCC24)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.75

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Chemical structure download