Summary

IMPPAT Phytochemical identifier: IMPHY000788

Phytochemical name: Papaverine

Synonymous chemical names:
papaverine

External chemical identifiers:
CID:4680, ChEMBL:CHEMBL19224, ChEBI:28241, ZINC:ZINC000000056555, FDASRS:DAA13NKG2Q, SureChEMBL:SCHEMBL34702, MolPort-000-881-409

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Chemical structure information

SMILES:
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

InChIKey:
XQYZDYMELSJDRZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))Ccncccc6ccOC))cc6)OC

Functional groups:
cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2nccc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.116

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Chemical structure download