Summary

IMPPAT Phytochemical identifier: IMPHY008611

Phytochemical name: Niazinin

Synonymous chemical names:
niazinin a

External chemical identifiers:
CID:10088810, ChEMBL:CHEMBL1223972, ZINC:ZINC000058582901

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Chemical structure information

SMILES:
COC(=S)NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1

InChIKey:
ZOIAMMQYAZSWRX-CNJBRALLSA-N

DeepSMILES:
COC=S)NCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CNC(=S)OC, CO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

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-Likeness score: 0.935

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Chemical structure download