Summary

IMPPAT Phytochemical identifier: IMPHY003367

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

Synonymous chemical names:
6-acetonyl dihydrosanguinarine, 6-acetonyl-dihydrosanguinarine, 6-acetonyldihydrosanguinarine, 8-acetonyl-dihydrosanguinarine, 8-acetonyldihydrosanguinarine

External chemical identifiers:
CID:181538, ChEBI:31022, MolPort-035-705-711

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Chemical structure information

SMILES:
CC(=O)CC1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2

InChI:
InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3

InChIKey:
ONEHMWWDDDSJBB-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13

Functional groups:
CC(C)=O, c1cOCO1, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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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: 1.197

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Chemical structure download