IMPPAT Phytochemical information: 
Galactocerebroside

Galactocerebroside
Summary

SMILES: CCCCCCCCCCCCC/C=C\C(C(NC(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO)O
InChI: InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/b15-14-/t18?,19?,20-,21+,22+,23-,24+/m1/s1
InChIKey: LEBBDRXHHNYZIA-LDUWYPJVSA-N
DeepSMILES: CCCCCCCCCCCCC/C=C\CCNC=O)O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))))CO)))O
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO; C/C=C\C; CNC(=O)O[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acyl glycosides
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Sphingolipids
NP Classifier Class: Neutral glycosphingolipids
Synonymous chemical names:
galactocerebroside
External chemical identifiers:
CID:CID_44339430; ChEMBL:CHEMBL110111
Chemical structure download


Galactocerebroside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 505.65
Log P RDKit 1.49
Topological polar surface area (Å2) RDKit 168.94
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 19
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


Galactocerebroside
Drug-likeness
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 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.107734


Galactocerebroside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -6.68
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


Galactocerebroside
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001483ENSG00000174175SELP6403BindingDB, ChEMBL