Summary

IMPPAT Phytochemical identifier: IMPHY012419

Phytochemical name: Bocconoline

Synonymous chemical names:
bocconoline

External chemical identifiers:
CID:181121, SureChEMBL:SCHEMBL3181943

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Chemical structure information

SMILES:
OCC1c2c(-c3c(N1C)c1cc4OCOc4cc1cc3)ccc(c2OC)OC

InChI:
InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3

InChIKey:
GKBDCSXIKLSKMH-UHFFFAOYSA-N

DeepSMILES:
OCCcc-ccN6C))cccOCOc5cc9cc%13)))))))))))))cccc6OC)))OC

Functional groups:
CO, c1cOCO1, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.248

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Chemical structure download