Summary

IMPPAT Phytochemical identifier: IMPHY005965

Phytochemical name: Pareirubrine

Synonymous chemical names:
pareirubrine, pareirubrine a, pareirubrines a

External chemical identifiers:
CID:5492675

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Chemical structure information

SMILES:
COc1c(OC)c2c3C=CC(=O)C(=O)C(=c3c3=c2c(c1OC)cc[nH]3)OC

InChI:
InChI=1S/C20H17NO6/c1-24-17-10-7-8-21-15-12(10)13(19(26-3)20(17)27-4)9-5-6-11(22)16(23)18(25-2)14(9)15/h5-8,21H,1-4H3

InChIKey:
ALZVZHLQANZNQJ-UHFFFAOYSA-N

DeepSMILES:
COccOC))ccC=CC=O)C=O)C=c7c=c%10cc%14OC)))cc[nH]6)))))))OC

Functional groups:
COC, cC=CC(=O)C(C)=O, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c(c3[nH]ccc4cccc2c4=3)=CC1=O

Scaffold Graph/Node level:
OC1CCC2C(CC1O)C1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCC2C(CC1C)C1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.013

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Chemical structure download