Summary

IMPPAT Phytochemical identifier: IMPHY005882

Phytochemical name: Grandirubrine

Synonymous chemical names:
grandirubrine

External chemical identifiers:
CID:5379179

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Chemical structure information

SMILES:
COc1c(OC)c(OC)c2c3=c(c4=CC(=O)C(=O)C=Cc4c13)[nH]cc2

InChI:
InChI=1S/C19H15NO5/c1-23-17-10-6-7-20-16-11-8-13(22)12(21)5-4-9(11)15(14(10)16)18(24-2)19(17)25-3/h4-8,20H,1-3H3

InChIKey:
WWUWMEDXEMLDDA-UHFFFAOYSA-N

DeepSMILES:
COccOC))cOC))cc=cc=CC=O)C=O)C=Cc7c%14%10))))))))[nH]cc6

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: 0.991

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Chemical structure download