Summary

IMPPAT Phytochemical identifier: IMPHY000532

Phytochemical name: Neocycasin-a

Synonymous chemical names:
neocycasin-a

Chemical structure information

SMILES:
OCC1OC(OC/N=[N+](C)/[O-])C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O

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

InChIKey:
JJUIEUVEXJLADW-FOCLMDBBSA-N

DeepSMILES:
OCCOCOC/N=[N+]C)/[O-])))))CCC6O))OCOCCO))CCC6O))O))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(OC2CCOCC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOCC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)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: 1.57

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Chemical structure download