IMPPAT Phytochemical information: 
D-Mannose
D-Mannose
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-QTVWNMPRSA-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: CC(O)OC; CO
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:
mannose
External chemical identifiers:
CID:18950; ChEMBL:CHEMBL469448; ChEBI:4208; SureChEMBL:SCHEMBL38300; MolPort-003-937-982
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
D-Mannose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 180.16
Log P RDKit -3.22
Topological polar surface area (Å2) RDKit 110.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.83
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
D-Mannose
Drug-likeness properties
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-Mannose
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-Mannose
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000078527PIGV851
ENSP00000218516GLA816
ENSP00000226578MANBA906
ENSP00000236495SLC5A9912
ENSP00000256497EDEM1936
ENSP00000261483MAN2A1902
ENSP00000264382SI799
ENSP00000267978MAN2C1865
ENSP00000285599MAN2B2800
ENSP00000290573HK2921
ENSP00000292432HK3921
ENSP00000296280MASP1928
ENSP00000302728GUSB734
ENSP00000307423MGAT2942
ENSP00000308369LEMD3744
ENSP00000314508GBA740
ENSP00000315477CD209814
ENSP00000318147EDEM3950
ENSP00000331664MGAT4C850
ENSP00000332124909
ENSP00000339168COLEC11937
ENSP00000346142DPAGT1855
ENSP00000346643HKDC1921
ENSP00000348959MAN1A2929
ENSP00000353655MAN2A2858
ENSP00000357453MAN1A1988
ENSP00000360645MAN1B1981
ENSP00000363452MAN1C1922
ENSP00000363616EDEM2909
ENSP00000384774HK1927
ENSP00000395473MAN2B1782
ENSP00000470240800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.