Summary

IMPPAT Phytochemical identifier: IMPHY001105

Phytochemical name: Niazirinin

Synonymous chemical names:
niazirinin

External chemical identifiers:
CID:10426197, ChEMBL:CHEMBL507561, ChEBI:168901, ZINC:ZINC000038820448

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Chemical structure information

SMILES:
N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C

InChI:
InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1

InChIKey:
QSGQMXJNFWYWMM-QOYUQHOESA-N

DeepSMILES:
N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C

Functional groups:
CC#N, CC(=O)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 Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.544

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Chemical structure download