Summary

IMPPAT Phytochemical identifier: IMPHY012676

Phytochemical name: Evonoside

Synonymous chemical names:
evonoside

External chemical identifiers:
CID:3037150

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4(C3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)O[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C41H64O18/c1-17-27(45)34(58-36-32(50)30(48)28(46)24(14-42)56-36)35(59-37-33(51)31(49)29(47)25(15-43)57-37)38(54-17)55-20-6-9-39(2)19(13-20)4-5-23-22(39)7-10-40(3)21(8-11-41(23,40)52)18-12-26(44)53-16-18/h12,17,19-25,27-38,42-43,45-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40+,41?/m0/s1

InChIKey:
XGXBZAKHPZJFOQ-RRAKZCAWSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@H][C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC23)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: 2.226

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Chemical structure download