Summary

IMPPAT Phytochemical identifier: IMPHY006380

Phytochemical name: Cycasin

Synonymous chemical names:
cycasin

External chemical identifiers:
CID:5459896, ZINC:ZINC000100611631, FDASRS:9H51HL0E1D

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/N=[N+](/C)[O-])[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1

InChIKey:
YHLRMABUJXBLCK-LBCXAKKBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/N=[N+]/C)[O-])))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.77

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Chemical structure download