Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2482)
Drug Name
Salicin
Synonyms
D(-)-Salicin; D-(-)-Salicin; Salicin (6CI,8CI); Salicine; Salicoside; Salicyl alcohol glucoside; Saligenin beta-D-glucopyranoside; Saligenin-beta-D-glucopyranoside; alpha-Hydroxy-o-tolyl beta; salicin; (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol; 138-52-3; 2-(Hydroxymethyl)phenyl beta-D-glucopyranoside; 2-(Hydroxymethyl)phenyl-beta-d-glucopyranoside; AI3-19099; Benzyl alcohol, o-hydroxy-, o-glucoside; D-Salicin; UNII-4649620TBZ; o-(Hydroxymethyl)phenyl beta-D-glucopyranoside
Indication Anaesthesia [ICD11: 8E22] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 286.28 Topological Polar Surface Area 120
Heavy Atom Count 20 Rotatable Bond Count 4
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
439503
PubChem SID
2286 ; 4628 ; 3134379 ; 8143994 ; 8149868 ; 10298351 ; 11335205 ; 11360444 ; 11364124 ; 11366686 ; 11369248 ; 11372115 ; 11374495 ; 11377410 ; 11461416 ; 11484508 ; 11488572 ; 11490763 ; 11492872 ; 11495044 ; 11537719 ; 12153396 ; 14824655 ; 24899442 ; 26612361 ; 26680016 ; 26754404 ; 36883715 ; 47216608 ; 47290962 ; 47365008 ; 47365009 ; 49972587 ; 50086599 ; 50109834 ; 56314645 ; 57403054 ; 78051830 ; 81092933 ; 85165117 ; 85843100 ; 87575634 ; 88196968 ; 92124552 ; 92298558 ; 92307624 ; 92711990 ; 99301118 ; 103579849 ; 104253606
ChEBI ID
CHEBI:17814
CAS Number
138-52-3
TTD Drug ID
D06BQU
Formula
C13H18O7
Canonical SMILES
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Salicylic acid DM001773
338
Unclear 1 [3]
Gentistic acid DM001774
3469
Unclear 2 [3]
Salicyluric acid DM001775
10253
Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006359 Salicin Salicylic acid Unclear Unclear [3]
MR006360 Salicylic acid Gentistic acid Unclear Unclear [3]
MR006361 Salicylic acid Salicyluric acid Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Phospho-beta-glucosidase (LBA1706) DME1720 Lactobacillus acidophilus
Q5FIF6_LACAC
3.2.1.86
[2]
References
1 Vascular protection of salicin on IL-1beta-induced endothelial inflammatory response and damages in retinal endothelial cells. Artif Cells Nanomed Biotechnol. 2019 Dec;47(1):1995-2002.
2 Microbial unmasking of plant glycosides. mBio. 2018 Jan 30;9(1). pii: e02433-17.
3 Pharmacokinetics of salicin after oral administration of a standardised willow bark extract

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