Summary

IMPPAT Phytochemical identifier: IMPHY007593

Phytochemical name: Papaveraldine

Synonymous chemical names:
papaveraldine

External chemical identifiers:
CID:96932, ChEMBL:CHEMBL205040, ChEBI:174754, ZINC:ZINC000001609699, FDASRS:L8825LX0F5, SureChEMBL:SCHEMBL679695, MolPort-000-881-407

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Chemical structure information

SMILES:
COc1ccc(cc1OC)C(=O)c1nccc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

InChIKey:
QJTBIAMBPGGIGI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))C=O)cncccc6ccOC))cc6)OC

Functional groups:
cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1nccc2ccccc12

Scaffold Graph/Node level:
OC(C1CCCCC1)C1NCCC2CCCCC21

Scaffold Graph level:
CC(C1CCCCC1)C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.054

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Chemical structure download