Summary

IMPPAT Phytochemical identifier: IMPHY000810

Phytochemical name: Euonymine

Synonymous chemical names:
euonymine

External chemical identifiers:
CID:477607

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Chemical structure information

SMILES:
CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O

InChI:
InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36?,37+,38-/m0/s1

InChIKey:
PBFGAFDJVQAMRS-KCYQGYFWSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H]C[C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O

Functional groups:
CC(=O)OC, CO, COC, COC(C)=O, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1

Scaffold Graph/Node level:
OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1

Scaffold Graph level:
CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids

NP Classifier Class: Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid alkaloids

NP-Likeness score: 1.799

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Chemical structure download