Summary

IMPPAT Phytochemical identifier: IMPHY004830

Phytochemical name: Buchananine

Synonymous chemical names:
buchananine, pyridine alkaloid buchananine

External chemical identifiers:
CID:442629, ChEBI:3202, ZINC:ZINC000004098573

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Chemical structure information

SMILES:
O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1

InChIKey:
ASJDJBXXEHTEBW-GPTQDWHKSA-N

DeepSMILES:
O[C@H]O[C@H]COC=O)ccccnc6)))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)O, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCCO1)c1cccnc1

Scaffold Graph/Node level:
OC(OCC1CCCCO1)C1CCCNC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.111

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Chemical structure download