Summary

IMPPAT Phytochemical identifier: IMPHY001469

Phytochemical name: Anonaine

Synonymous chemical names:
(-)-anonaine, anonaine

External chemical identifiers:
CID:160597, ChEMBL:CHEMBL401798, ChEBI:76, SureChEMBL:SCHEMBL15800856

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Chemical structure information

SMILES:
c1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1

InChI:
InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1

InChIKey:
VZTUKBKUWSHDFM-CYBMUJFWSA-N

DeepSMILES:
cccc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5

Functional groups:
CNC, 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: 1.733

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Chemical structure download