Summary

IMPPAT Phytochemical identifier: IMPHY010718

Phytochemical name: Neocycasin C

Synonymous chemical names:
neocycasin c

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)OCN=[N+](C)[O-])[C@@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C20H36N2O17/c1-22(33)21-5-34-18-14(31)16(10(27)7(3-24)35-18)39-20-15(32)17(11(28)8(4-25)37-20)38-19-13(30)12(29)9(26)6(2-23)36-19/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+/m1/s1

InChIKey:
FCXHJKPMEANTKH-WBAVWJKJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCCC3)C2)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: 1.127

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Chemical structure download