Summary

IMPPAT Phytochemical identifier: IMPHY010823

Phytochemical name: Thevetioside E

Synonymous chemical names:
thevetioside e

External chemical identifiers:
CID:101618915

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Chemical structure information

SMILES:
CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C39H58O14/c1-18-24(21-13-28(42)48-17-21)10-12-39(46)25-8-7-22-14-23(9-11-37(22,4)26(25)15-38(18,39)5)51-36-34(50-20(3)41)33(47-6)32(19(2)49-36)53-35-31(45)30(44)29(43)27(16-40)52-35/h13,19,22-27,29-36,40,43-46H,1,7-12,14-17H2,2-6H3/t19-,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-/m0/s1

InChIKey:
RRADAFSDIDVEOA-XBCOOECBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21

Scaffold Graph/Node level:
CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12

Scaffold Graph level:
CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)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: 2.625

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Chemical structure download