IMPPAT Phytochemical information: 
D-Glucose

D-Glucose
Summary

SMILES: OC[C@H]1OC(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-GASJEMHNSA-N
DeepSMILES: OC[C@H]OCO)[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; COC(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:
d-glucose, glucose
External chemical identifiers:
CID:5793; ChEMBL:CHEMBL1222250; ChEBI:4167; SureChEMBL:SCHEMBL1278; MolPort-021-782-999
Chemical structure download


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


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


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


D-Glucose
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000161559CEACAM1700
ENSP00000206249ESR1700
ENSP00000215832MAPK1700
ENSP00000216117HMOX1728
ENSP00000216797NFKBIA700
ENSP00000218516GLA907
ENSP00000221515RETN755
ENSP00000221930TGFB1735
ENSP00000222553NAMPT735
ENSP00000223095SERPINE1783
ENSP00000223366GCK894
ENSP00000225831CCL2816
ENSP00000229794MAPK14730
ENSP00000233616MOGS823
ENSP00000250971INS735
ENSP00000253801G6PC847
ENSP00000258743IL6794
ENSP00000262160SMAD2700
ENSP00000263025MAPK3733
ENSP00000264029TREH816
ENSP00000264162LCT814
ENSP00000264382SI916
ENSP00000264663NNT700
ENSP00000264784SLC2A9700
ENSP00000264867PPARGC1A742
ENSP00000269097G6PC3800
ENSP00000269305TP53730
ENSP00000270202AKT1773
ENSP00000282561GJA1700
ENSP00000290573HK2825
ENSP00000292432HK3800
ENSP00000294724AGL800
ENSP00000295897ALB839
ENSP00000297350TNFRSF11B700
ENSP00000297494NOS3743
ENSP00000299198CKB725
ENSP00000301046LALBA800
ENSP00000303830INSR794
ENSP00000304895IRS1876
ENSP00000305355PRKCB739
ENSP00000305422CEBPB700
ENSP00000305692GAA900
ENSP00000306512IL8729
ENSP00000306920GLB1800
ENSP00000310696B4GALT2800
ENSP00000311032CASP3743
ENSP00000312250ADPGK800
ENSP00000312652LEP813
ENSP00000314508GBA819
ENSP00000320171PKM700
ENSP00000323568SLC2A2846
ENSP00000324806GSK3B738
ENSP00000326227GANC908
ENSP00000336528NR1I2700
ENSP00000340466GANAB818
ENSP00000344789ACACA747
ENSP00000346148PRKAA1745
ENSP00000346643HKDC1800
ENSP00000346839FN1743
ENSP00000348461RAC1700
ENSP00000350673FAM3B800
ENSP00000351908MAP3K5700
ENSP00000353483MAPK8743
ENSP00000356022SOD2728
ENSP00000360266JUN737
ENSP00000360290PRKAA2747
ENSP00000361125VEGFA744
ENSP00000365016IRS2756
ENSP00000366641SLC2A5790
ENSP00000366863TBC1D4728
ENSP00000367343GBA2800
ENSP00000368880FOXO1743
ENSP00000369055B4GALT1800
ENSP00000370421PDX1788
ENSP00000377527PC721
ENSP00000379003NUPR1700
ENSP00000381399SLC2A11743
ENSP00000383698SLC2A7700
ENSP00000384273RELA700
ENSP00000384774HK1815
ENSP00000386165CEBPD700
ENSP00000408695PRKCA761
ENSP00000416293SLC2A1833
ENSP00000427514CEBPA700
ENSP00000447378MGAM909
ENSP00000471024814
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.