Summary

IMPPAT Phytochemical identifier: IMPHY015018

Phytochemical name: N-acetylanonaine

Synonymous chemical names:
n-acetylanonaine

External chemical identifiers:
CID:6453733, ChEMBL:CHEMBL454847, ChEBI:169298

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Chemical structure information

SMILES:
CC(=O)N1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1

InChI:
InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3/t15-/m1/s1

InChIKey:
XVIHBNVDAPQBRH-OAHLLOKOSA-N

DeepSMILES:
CC=O)NCCcc[C@H]6Ccccccc6-c%10ccc%14)OCO5

Functional groups:
CC(=O)N(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.162

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Chemical structure download