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]
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) 4
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
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
CHEMBL462997
CAS Number
138-52-3
TTD ID
D06BQU
INTEDE ID
DR2482
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.