Summary

IMPPAT Phytochemical identifier: IMPHY008986

Phytochemical name: Cassythidine

Synonymous chemical names:
cassythidine

Chemical structure information

SMILES:
COc1c2OCOc2c2-c3cc4OCOc4cc3CC3c2c1CCN3

InChI:
InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3

InChIKey:
BLQMKAOCFLGRCD-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5c-cccOCOc5cc9CCc%13c%20CCN6

Functional groups:
CNC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3

Scaffold Graph/Node level:
C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23

Scaffold Graph level:
C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.811

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Chemical structure download