Summary

IMPPAT Phytochemical identifier: IMPHY006943

Phytochemical name: Convicine

Synonymous chemical names:
convicine

External chemical identifiers:
CID:88000, ChEBI:3867, FDASRS:6O6R2591X5, SureChEMBL:SCHEMBL4630048

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(N)[nH]c(=O)[nH]c2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1

InChIKey:
JJWYIMQKLTVAGZ-SYCVNHKBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccN)[nH]c=O)[nH]c6=O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cN, cO[C@@H](C)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cc(OC2CCCCO2)c(=O)[nH]1

Scaffold Graph/Node level:
OC1NCC(OC2CCCCO2)C(O)N1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C(C)C1

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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: Carbohydrates

NP-Likeness score: 1.628

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Chemical structure download