IMPPAT Phytochemical information: 
Monogalactosyl diglyceride
Monogalactosyl diglyceride
Summary

SMILES: OCC1OC(=O)C(OC1=O)(CO)[C@@]1(O)O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C12H18O12/c13-1-4-6(16)7(17)8(18)12(21,23-4)11(3-15)10(20)22-5(2-14)9(19)24-11/h4-8,13-18,21H,1-3H2/t4-,5?,6+,7+,8-,11?,12+/m1/s1
InChIKey: KBQXKJGFQODGHT-LAOYOORDSA-N
DeepSMILES: OCCOC=O)COC6=O)))CO))[C@@]O)O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1COC(=O)C(C2CCCCO2)O1
Scaffold Graph/Node level: OC1COC(O)C(C2CCCCO2)O1
Scaffold Graph level: CC1CCC(C)C(C2CCCCC2)C1
Functional groups: CO; COC(=O)C; C[C@](O)(C)OC
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
NP Classifier Superclass: Saccharides
NP Classifier Class: Monosaccharides
Synonymous chemical names:
monogalactosyl diglycerides, monogalactosyl diglyceride, Monogalactosyl diglyceride
External chemical identifiers:
CID:CID_129628330
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Monogalactosyl diglyceride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 354.26
Log P RDKit -5.66
Topological polar surface area (Å2) RDKit 203.44
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.58
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Monogalactosyl diglyceride
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.236019
Monogalactosyl diglyceride
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -10.97
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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