Summary

IMPPAT Phytochemical identifier: IMPHY009793

Phytochemical name: Pareirubrines B

Synonymous chemical names:
pareirubrines b

External chemical identifiers:
CID:5488901

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Chemical structure information

SMILES:
COc1cc2cc[nH]c3=c2c(c1OC)c1C=CC(=O)C(=O)C=c31

InChI:
InChI=1S/C18H13NO4/c1-22-14-7-9-5-6-19-17-11-8-13(21)12(20)4-3-10(11)16(15(9)17)18(14)23-2/h3-8,19H,1-2H3

InChIKey:
KSGDMYJIAGEDPQ-UHFFFAOYSA-N

DeepSMILES:
COccccc[nH]c=c6cc%10OC)))cC=CC=O)C=O)C=c%107

Functional groups:
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: Isoquinoline alkaloids

NP-Likeness score: 0.906

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Chemical structure download