Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010564

Phytochemical name: Europine

Synonymous chemical names:
europine

External chemical identifiers:
CID:CID_5462451, ChEMBL:CHEMBL526357, ChEBI:CHEBI:4943, ZINC:ZINC000004098649, FDASRS:6SLT0DSJ22

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Chemical structure information

SMILES:
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)O)C

InChI:
InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1

InChIKey:
ZNEMYFCJOCCUJN-VFFTVRQLSA-N

DeepSMILES:
CO[C@H][C@@]CO)C)C))C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))O))C

Functional groups:
COC, CO, COC(C)=O, CC=C(C)C, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA003296, MSBNK-NaToxAq-NA003297, MSBNK-NaToxAq-NA003298, MSBNK-NaToxAq-NA003664, MSBNK-NaToxAq-NA003668, MSBNK-NaToxAq-NA003666, MSBNK-NaToxAq-NA003667, MSBNK-NaToxAq-NA003295, MSBNK-NaToxAq-NA003665, MSBNK-NaToxAq-NA003294, MSBNK-NaToxAq-NA002527, MSBNK-NaToxAq-NA002922, MSBNK-NaToxAq-NA002921, MSBNK-NaToxAq-NA002920, MSBNK-NaToxAq-NA002919, MSBNK-NaToxAq-NA002530, MSBNK-NaToxAq-NA002529, MSBNK-NaToxAq-NA002528, MSBNK-NaToxAq-NA002526, MSBNK-NaToxAq-NA002923

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.905

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Chemical structure download