Details of the Drug

General Information of Drug (ID: DM1VNEF)

Drug Name

4-formylphenyl-O-beta-Dglucopyranoside

Synonyms

Helicid; 26993-16-8; HELECIN; 4-formylphenyl b-d-glucopyranoside; 4-Formylphenyl beta-D-glucopyranoside; CHEMBL461515; 4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde; 4-formylphenyl-O-beta-Dglucopyranoside; helicin hydrate; 4'-Formylphenyl-beta-d-glucopyranoside; Gastrodin Impurity 1; AC1OPT9G; SCHEMBL987981; CTK8F5959; MolPort-000-629-575; ZINC5234422; BDBM50245886; AKOS015960450; AC-7974; 4-formylphenyl-O-beta-D-glucopyranoside; 4-(beta-d-glucopyranosyloxy)benzaldehyde

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

284.26

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C13H16O7
IUPAC Name: 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Canonical SMILES: C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey: OLZAGZCCJJBKNZ-UJPOAAIJSA-N