Summary

IMPPAT Phytochemical identifier: IMPHY014578

Phytochemical name: Adynerigenin beta-odorotrioside

Synonymous chemical names:
adynerigenin-beta-odorotrioside

External chemical identifiers:
CID:101630857, ZINC:ZINC000255245005

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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[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/C42H64O18/c1-18-34(59-37-32(50)30(48)28(46)24(58-37)17-54-36-31(49)29(47)27(45)23(15-43)57-36)35(52-4)33(51)38(55-18)56-21-6-9-39(2)20(14-21)5-11-41-25(39)8-10-40(3)22(7-12-42(40,41)60-41)19-13-26(44)53-16-19/h13,18,20-25,27-38,43,45-51H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-/m1/s1

InChIKey:
NHKSOXLLXSSPRN-BVPVVMNGSA-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[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

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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: 2.573

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Chemical structure download