Summary

IMPPAT Phytochemical identifier: IMPHY006303

Phytochemical name: Papaverrubine E

Synonymous chemical names:
papaverrubin e, papaverrubine e, papaverrubines e

External chemical identifiers:
CID:601058

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Chemical structure information

SMILES:
COC1OC2c3cc4OCOc4cc3CCNC2c2c1c1OCOc1cc2

InChI:
InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3

InChIKey:
XXNNKVDBGXCFHP-UHFFFAOYSA-N

DeepSMILES:
COCOCcccOCOc5cc9CCNC%14cc%18cOCOc5cc9

Functional groups:
CNC, c1cOCO1, cC(OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1

Scaffold Graph level:
C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Rhoeadine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.75

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Chemical structure download