Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009341

Phytochemical name: Evorine

Synonymous chemical names:
evorine

External chemical identifiers:
CID:CID_60208830

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

InChI:
InChI=1S/C34H41NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21+,24-,25+,26+,27-,28-,31-,32-,33+,34-/m0/s1

InChIKey:
GARAEILXWIXANX-PWAFXCAHSA-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=O)[C@H]%11OC=O)C)))))[C@H]5O)))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1

Scaffold Graph/Node level:
OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1

Scaffold Graph level:
CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 2.205

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Chemical structure download