Summary

IMPPAT Phytochemical identifier: IMPHY009148

Phytochemical name: Zefbetaine

Synonymous chemical names:
zefbetaine

External chemical identifiers:
CID:101630512, ChEMBL:CHEMBL4215364

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Chemical structure information

SMILES:
COc1cc2-c(cc1=O)c1c3n(c2)CCc3cc(c1)O

InChI:
InChI=1S/C16H13NO3/c1-20-15-5-10-8-17-3-2-9-4-11(18)6-13(16(9)17)12(10)7-14(15)19/h4-8,18H,2-3H2,1H3

InChIKey:
KAEIXCUGLNXMQA-UHFFFAOYSA-N

DeepSMILES:
COccc-ccc6=O)))ccnc6)CCc5ccc9)O

Functional groups:
c=O, cO, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cn3c4c(cccc4c-2c1)CC3

Scaffold Graph/Node level:
OC1CCC2CN3CCC4CCCC(C2C1)C43

Scaffold Graph level:
CC1CCC2CC3CCC4CCCC(C2C1)C43

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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-Likeness score: 0.55

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Chemical structure download