IMPPAT Phytochemical information: 
2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
Summary

SMILES: OCC1OC(OCCCOCCCOC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
InChI: InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2
InChIKey: FROLUYNBHPUZQU-UHFFFAOYSA-N
DeepSMILES: OCCOCOCCCOCCCOCOCCO))CCC6O))O))O))))))))))))))CCC6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OCCCOCCCOC2CCCCO2)OC1
Scaffold Graph/Node level: C1CCC(OCCCOCCCOC2CCCCO2)OC1
Scaffold Graph level: C(CCCCC1CCCCC1)CCCCC1CCCCC1
Functional groups: CO; COC(OC)C; COC; COC(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: Fatty acids
NP Classifier Superclass: Fatty acyl glycosides
NP Classifier Class: Fatty acyl glycosides of mono- and disaccharides
Synonymous chemical names:
digalactosyl diglyceride
External chemical identifiers:
CID:CID_4205683
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 458.46
Log P RDKit -4.58
Topological polar surface area (Å2) RDKit 207.99
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.56
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 1
Number of rotatable bonds RDKit 12
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
2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.13
2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
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 -12.13
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 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