Details of the Drug

General Information of Drug (ID: DM1T2LS)

Drug Name

Salicin

Synonyms

salicin; 138-52-3; Salicoside; Salicine; Salicyl alcohol glucoside; D-(-)-Salicin; (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol; 2-(Hydroxymethyl)phenyl beta-D-glucopyranoside; Saligenin beta-D-glucopyranoside; D-Salicin; Saligenin-beta-D-glucopyranoside; 2-(Hydroxymethyl)phenyl-beta-d-glucopyranoside; Salicin (6CI,8CI); D(-)-Salicin; o-(Hydroxymethyl)phenyl beta-D-glucopyranoside; Benzyl alcohol, o-hydroxy-, o-glucoside; UNII-4649620TBZ; AI3-19099; alpha-Hydroxy-o-tolyl beta

Indication

Disease Entry	ICD 11	Status	REF
Analgesia	MB40.8	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

286.28

Logarithm of the Partition Coefficient (xlogp)

-1.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C13H18O7
IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Canonical SMILES: C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N

Cross-matching ID

PubChem CID: 439503
ChEBI ID: CHEBI:17814
CAS Number: 138-52-3
TTD ID: D06BQU
INTEDE ID: DR2482

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Phospho-beta-glucosidase (LBA1706)_{Main DME}	DEFKVZD	Q5FIF6_LACAC	Substrate	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Taste receptor type 2 member 16 (TAS2R16)	OT67HLNS	T2R16_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Microbial unmasking of plant glycosides. mBio. 2018 Jan 30;9(1). pii: e02433-17.
3	Probenecid inhibits the human bitter taste receptor TAS2R16 and suppresses bitter perception of salicin. PLoS One. 2011;6(5):e20123.