Summary

IMPPAT Phytochemical identifier: IMPHY000325

Phytochemical name: Heleurine N-oxide

Synonymous chemical names:
heleurine-n-oxide

External chemical identifiers:
CID:102122200, ZINC:ZINC000136855063

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Chemical structure information

SMILES:
CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C

InChI:
InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-,17?/m1/s1

InChIKey:
JOPJYQKWCBEYGN-NOCHINKJSA-N

DeepSMILES:
CO[C@@H][C@@]C=O)OCC=CC[N+][C@H]5CCC5))))[O-]))))))))CC)C))O))C

Functional groups:
CC=C(C)C, CO, COC, COC(C)=O, C[N+](C)(C)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC[NH+]2C1

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: 2.324

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Chemical structure download