Summary

IMPPAT Phytochemical identifier: IMPHY014778

Phytochemical name: (+/-)-6-Acetonyldihydrochelerythrine

Synonymous chemical names:
8-acetonyldihydrochelerythrine

External chemical identifiers:
CID:443700, ChEMBL:CHEMBL3810342, ChEBI:31021, MolPort-039-052-581

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Chemical structure information

SMILES:
COc1c(OC)ccc2-c3c(N(C(c12)CC(=O)C)C)c1cc2OCOc2cc1cc3

InChI:
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3

InChIKey:
VGTQLFWIJIABSU-UHFFFAOYSA-N

DeepSMILES:
COccOC))ccc-ccNCc%106)CC=O)C))))C))cccOCOc5cc9cc%13

Functional groups:
CC(C)=O, 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: 1.21

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Chemical structure download