Summary

IMPPAT Phytochemical identifier: IMPHY007443

Phytochemical name: Cherylline

Synonymous chemical names:
cherylline

External chemical identifiers:
CID:90075, ChEBI:31391

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Chemical structure information

SMILES:
COc1cc2c(cc1O)CN(C[C@H]2c1ccc(cc1)O)C

InChI:
InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1

InChIKey:
VXXVFIKKBBVGIR-HNNXBMFYSA-N

DeepSMILES:
COcccccc6O)))CNC[C@H]6cccccc6))O)))))))C

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CNCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CNCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

ClassyFire Subclass: 4-phenyltetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.986

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Chemical structure download