Summary

IMPPAT Phytochemical identifier: IMPHY008350

Phytochemical name: Karakin

Synonymous chemical names:
karakin, karakin (1,2,6-tri-o-(3-nitropropanoyl)-beta-d-glucose)

External chemical identifiers:
CID:100274, ChEBI:6112, ZINC:ZINC000008221162, FDASRS:I84581BGZY

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Chemical structure information

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

InChI:
InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1

InChIKey:
CNURKUNYCXCBEK-WMNSZERYSA-N

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

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

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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 acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP-Likeness score: 1.21

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Chemical structure download