Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009747

Phytochemical name: Papaverine

Synonymous chemical names:
Papaverine, papaverine

External chemical identifiers:
CID:CID_4680, ChEMBL:CHEMBL19224, ChEBI: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

Link to spectral information:
MSBNK-NaToxAq-NA003047, MSBNK-NaToxAq-NA003048, MSBNK-NaToxAq-NA003409, MSBNK-NaToxAq-NA003410, MSBNK-NaToxAq-NA003411, MSBNK-NaToxAq-NA003046, MSBNK-NaToxAq-NA003413, MSBNK-Washington_State_Univ-BML00069, MSBNK-Washington_State_Univ-BML00083, MSBNK-Washington_State_Univ-BML81895, MSBNK-Washington_State_Univ-BML81897, MSBNK-NaToxAq-NA003412, MSBNK-Washington_State_Univ-BML00076, MSBNK-NaToxAq-NA003045, MSBNK-NaToxAq-NA002666, MSBNK-NaToxAq-NA002665, MSBNK-NaToxAq-NA002664, MSBNK-NaToxAq-NA002663, MSBNK-NaToxAq-NA002662, MSBNK-NaToxAq-NA002269, MSBNK-NaToxAq-NA002268, MSBNK-NaToxAq-NA002267, MSBNK-NaToxAq-NA002266, MSBNK-NaToxAq-NA002265, MSBNK-ACES_SU-AS000778, MSBNK-NaToxAq-NA003044

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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