Summary
IMPPAT Phytochemical identifier: IMPHY011263
Phytochemical name: Acetonylchelerythrine
Synonymous chemical names:(+/-)-6-acetonyldihydrochelerythrine, +/--6-acetonyldihydrochelerythrine
External chemical identifiers:CID:185516, ChEMBL:CHEMBL250267, ZINC:ZINC000000900902
Chemical structure information
SMILES:
COc1c(OC)ccc2-c3c(N([C@H](c12)CC(=O)C)C)c1cc2OCOc2cc1cc3InChI:
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/t18-/m0/s1InChIKey:
VGTQLFWIJIABSU-SFHVURJKSA-NDeepSMILES:
COccOC))ccc-ccN[C@H]c%106)CC=O)C))))C))cccOCOc5cc9cc%13Functional groups:
CC(C)=O, c1cOCO1, cN(C)C, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download