IMPPAT Phytochemical information: 
beta-D-Glucose
beta-D-Glucose
Summary

SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
DeepSMILES: OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO; CO[C@H](C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates|Shikimates and Phenylpropanoids
NP Classifier Superclass: Saccharides|Flavonoids
NP Classifier Class: Disaccharides|Flavones|Monosaccharides|Polysaccharides
Synonymous chemical names:
glucoside
Covalent inhibitor with Warhead::
CovPDB:COVPDB560 {covpdbwh_formatted};
External chemical identifiers:
CID:64689; ChEMBL:CHEMBL1614854; ChEBI:15903; ZINC:ZINC000003833800; FDASRS:J4R00M814D; SureChEMBL:SCHEMBL25601; MolPort-006-111-449
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
beta-D-Glucose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
beta-D-Glucose
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2902
beta-D-Glucose
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.7
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
beta-D-Glucose
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000075120SLC2A3900
ENSP00000215886LGALS2800
ENSP00000215909LGALS1800
ENSP00000216797NFKBIA700
ENSP00000218516GLA907
ENSP00000223366GCK986
ENSP00000223642C5816
ENSP00000225275MPO725
ENSP00000225831CCL2733
ENSP00000226091EFNB3795
ENSP00000231228IL12B732
ENSP00000231454IL5800
ENSP00000231751LTF741
ENSP00000241052CAT787
ENSP00000243347TNFAIP6700
ENSP00000253303RGN831
ENSP00000253801G6PC900
ENSP00000254301LGALS3815
ENSP00000255226SLC14A2741
ENSP00000256452IL5RA800
ENSP00000258743IL6948
ENSP00000261195GYS2704
ENSP00000261740TRPV4800
ENSP00000261994SERPINA10800
ENSP00000263071SCARF1900
ENSP00000263413C6800
ENSP00000264029TREH900
ENSP00000264162LCT942
ENSP00000265459NRXN2712
ENSP00000269097G6PC3900
ENSP00000272252GALM968
ENSP00000290573HK2918
ENSP00000291744FCN2979
ENSP00000292180FLAD1755
ENSP00000292432HK3918
ENSP00000294724AGL908
ENSP00000294800FCGR3B700
ENSP00000296280MASP1900
ENSP00000301046LALBA978
ENSP00000303575NUDT9800
ENSP00000305692GAA954
ENSP00000306512IL8742
ENSP00000306561OGG1715
ENSP00000306920GLB1907
ENSP00000308165CD36900
ENSP00000308541F2800
ENSP00000309576LGALS8800
ENSP00000310696B4GALT2900
ENSP00000312250ADPGK900
ENSP00000313571LGALS7B800
ENSP00000314508GBA949
ENSP00000315477CD209818
ENSP00000317904GYS1704
ENSP00000318687HSPH1900
ENSP00000320866CALR900
ENSP00000323328SIGLEC7800
ENSP00000330484AMY1B933
ENSP00000330601HHIPL1711
ENSP00000334145F3800
ENSP00000335153HSP90AA1900
ENSP00000338349NRXN3712
ENSP00000342118HHIPL2711
ENSP00000346643HKDC1918
ENSP00000350676PHF8800
ENSP00000352516DNMT1800
ENSP00000354610AMY2B713
ENSP00000354612PTGS1800
ENSP00000356236SYT2795
ENSP00000356771F5800
ENSP00000357153CD1D795
ENSP00000360997ADAMTS13800
ENSP00000364512G6PC2900
ENSP00000364697PROZ800
ENSP00000364731F7883
ENSP00000366620H6PD912
ENSP00000367343GBA2900
ENSP00000369055B4GALT1979
ENSP00000369581IFNB1800
ENSP00000374268GXYLT2710
ENSP00000378856LGALS9800
ENSP00000379680NAGA800
ENSP00000379839GNE726
ENSP00000381666GXYLT1714
ENSP00000383115COLEC12900
ENSP00000383563ZG16800
ENSP00000384144HYOU1900
ENSP00000384774HK1983
ENSP00000385142NRXN1712
ENSP00000385834TF741
ENSP00000386378CD207800
ENSP00000390637SLC14A1741
ENSP00000396615GLB1L3907
ENSP00000397582AMY2A987
ENSP00000398698TNF790
ENSP00000410833GBE1772
ENSP00000412237IL10743
ENSP00000415200800
ENSP00000447378MGAM959
ENSP00000452780B2M795
ENSP00000471024882
ENSP00000471397989
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.