Summary

IMPPAT Phytochemical identifier: IMPHY005564

Phytochemical name: Macrophylline

Synonymous chemical names:
macrophylline

External chemical identifiers:
CID:5281737, ChEBI:6627, MolPort-046-153-852

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Chemical structure information

SMILES:
C/C=C(C(=O)OC[C@H]1[C@@H](O)CN2[C@@H]1CCC2)/C

InChI:
InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1

InChIKey:
LVZCTOQMFLAKLI-CSZIUDOQSA-N

DeepSMILES:
C/C=CC=O)OC[C@H][C@@H]O)CN[C@@H]5CCC5)))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.169

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Chemical structure download