Summary

IMPPAT Phytochemical identifier: IMPHY008631

Phytochemical name: Menisdaurin

Synonymous chemical names:
menisdaurin, menisdaurin [(z)-1-cyanomethylene-4r-hydroxy-6s-(β-d-glucopyranosyloxy-2-cyclohexene]

External chemical identifiers:
CID:6440400, ZINC:ZINC000005134835, MolPort-020-005-722

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Chemical structure information

SMILES:
N#C/C=C1/C=C[C@H](C[C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1

InChIKey:
UTHVFIKQCUKKQW-YIVVZXMPSA-N

DeepSMILES:
N#C/C=C/C=C[C@H]C[C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O

Functional groups:
CC=C/C(C)=C/C#N, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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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: 2.503

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Chemical structure download