Summary

IMPPAT Phytochemical identifier: IMPHY007760

Phytochemical name: Cantleyine

Synonymous chemical names:
cantleyine

External chemical identifiers:
CID:442515, ChEBI:3365

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Chemical structure information

SMILES:
COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O

InChI:
InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1

InChIKey:
MJGLQDXKEOEIFB-LDWIPMOCSA-N

DeepSMILES:
COC=O)ccnccc6C[C@@H][C@@H]5C))O

Functional groups:
CO, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cn1)CCC2

Scaffold Graph/Node level:
C1CC2CCNCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: 1.424

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Chemical structure download