Details of the Drug

General Information of Drug (ID: DMPQBN0)

Drug Name

Heptyl-Beta-D-Glucopyranoside

Synonyms

78617-12-6; HEPTYL-BETA-D-GLUCOPYRANOSIDE; Heptyl beta-D-glucopyranoside; (2R,3R,4S,5S,6R)-2-(Heptyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; Heptyl-b-D-glucopyranoside; Heptyl b-D-glucopyranoside; B7G; n-Heptyl-I(2)-D-glucopyranoside; AC1L9LOI; heptyl-; n-Heptyl-ss-D-glucopyranosid; SCHEMBL333088; MolPort-003-935-703; C13H26O6; ZINC48016017; MFCD00063299; GC5331; AKOS027251086; DB03338; API0002901; AK187162; W0562; FT-0626931; n-Heptyl beta-D-glucopyranoside, ~98% (GC); A-7798; n-Heptyl beta-D-gluc

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)

278.34

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H26O6
IUPAC Name: (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES: CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey: NIDYWHLDTIVRJT-UJPOAAIJSA-N

Cross-matching ID

PubChem CID: 448173
CAS Number: 78617-12-6
UNII: BU2OC48XBR
DrugBank ID: DB03338
TTD ID: D06IBV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
FK506-binding protein 1A (FKBP1A)	TTMW94E	FKB1A_HUMAN	Inhibitor	[1]
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
FK506-binding protein 1A (FKBP1A)	DTT	FKBP1A	9.70E-01	-0.04	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.