Summary

IMPPAT Phytochemical identifier: IMPHY005911

Phytochemical name: Heleurine

Synonymous chemical names:
heleurine

External chemical identifiers:
CID:5380224

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Chemical structure information

SMILES:
CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C

InChI:
InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1

InChIKey:
AORFDVNAPHMKAU-IVMMDQJWSA-N

DeepSMILES:
CO[C@@H][C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))CC)C))O))C

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

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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: 1.531

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Chemical structure download