Summary

IMPPAT Phytochemical identifier: IMPHY000538

Phytochemical name: Neocycasin-b

Synonymous chemical names:
neocycasin-b

Chemical structure information

SMILES:
OCC1OC(OCC2OC(OC/N=[N+](/C)[O-])C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/b16-15-

InChIKey:
TUCYOFDDNLIGIA-NXVVXOECSA-N

DeepSMILES:
OCCOCOCCOCOC/N=[N+]/C)[O-])))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, COC(C)OC/N=[N+](/C)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Azo and Azoxy alkaloids

NP-Likeness score: 1.357

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Chemical structure download