Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011952

Phytochemical name: 1-N-methylalbonoursin

Synonymous chemical names:
1-n-methylalbonoursin

External chemical identifiers:
CID:CID_13858913, ChEMBL:CHEMBL512794, ZINC:ZINC000013888110

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Chemical structure information

SMILES:
CC(/C=c/1\c(=O)[nH]/c(=C\c2ccccc2)/c(=O)n1C)C

InChI:
InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10-,14-9+

InChIKey:
CTZGZVHXTTYHAK-QWWBJACISA-N

DeepSMILES:
CC/C=c\c=O)[nH]/c=C\cccccc6)))))))/c=O)n\6C))))))))C

Functional groups:
c=O, cn(C)c, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O

Scaffold Graph/Node level:
CC1NC(O)C(CC2CCCCC2)NC1O

Scaffold Graph level:
CC1CC(C)C(CC2CCCCC2)CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Simple diketopiperazine alkaloids

NP-Likeness score: 0.803

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Chemical structure download