Details of the Drug

General Information of Drug (ID: DMMO75G)

Drug Name

B-Octylglucoside

Synonyms

29836-26-8; Octyl-beta-D-glucopyranoside; OCTYL BETA-D-GLUCOPYRANOSIDE; Octyl beta-D-glucoside; Octyl glucoside; Octyl b-D-Glucopyranoside; n-Octyl-beta-D-Glucoside; 1-O-n-Octyl-beta-D-glucopyranoside; Octyl-beta-D-glucoside; beta-D-Octyl glucoside; 1-O-Octyl-beta-D-glucopyranoside; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)tetrahydro-2H-pyran-3,4,5-triol; UNII-V109WUT6RL; n-Octyl glucoside; n-Octyl-beta-D-glucopyranoside; Octyl-beta-D-Glucopyranose; Octyl; V109WUT6RL

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

292.37

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H28O6
IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
Canonical SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey: HEGSGKPQLMEBJL-RKQHYHRCSA-N

Cross-matching ID

PubChem CID: 62852
ChEBI ID: CHEMBL41128
CAS Number: 29836-26-8
TTD ID: D02UVH

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apolipoprotein A-II (APOA2)	TTGQA9W	APOA2_HUMAN	Inhibitor	[1]
Gastric triacylglycerol lipase (LIPF)	TTKYZA9	LIPG_HUMAN	Inhibitor	[1]
Glucocorticoid receptor (NR3C1)	TTYRL6O	GCR_HUMAN	Inhibitor	[1]
Group IIA phospholipase A2 (GIIA sPLA2)	TTO8QRU	PA2GA_HUMAN	Inhibitor	[1]
Influenza M2 protein (Influ M)	TTXT3PU	M2_I34A1	Inhibitor	[1]
Lanosterol synthase (LSS)	TT7O8ZA	ERG7_HUMAN	Inhibitor	[1]
Mineralocorticoid receptor (MR)	TT26PHO	MCR_HUMAN	Inhibitor	[1]
Nitric-oxide synthase inducible (NOS2)	TTF10I9	NOS2_HUMAN	Inhibitor	[1]
Pancreatic triacylglycerol lipase (PNLIP)	TTXMY0J	LIPP_HUMAN	Inhibitor	[1]
Plasmodium Cytochrome B (Malaria MT-CYB)	TTRAMF0	CYB_PLAFA	Inhibitor	[1]
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[1]
Rhodopsin (RHO)	TTH0KSX	OPSD_HUMAN	Inhibitor	[1]
Steryl-sulfatase (STS)	TTHM0R1	STS_HUMAN	Inhibitor	[1]
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.