Summary

IMPPAT Phytochemical identifier: IMPHY009546

Phytochemical name: Isomurrayazoline

Synonymous chemical names:
isomurrayazoline

External chemical identifiers:
CID:131750989

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Chemical structure information

SMILES:
Cc1ccc2c(c1)c1ccc3c4c1n2C(C)(C)C1C4CC(O3)(CC1)C

InChI:
InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3

InChIKey:
SCQKOFCBSCEEQG-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)cccccc6n9CC)C)CC6CCO%10)CC6))C

Functional groups:
cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4

Scaffold Graph level:
C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.398

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Chemical structure download