IMPPAT Phytochemical information: 
Cellobioside
Cellobioside
Summary

SMILES: OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1C[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C14H26O10/c1-22-14-13(21)9(17)5(7(3-15)24-14)2-6-10(18)12(20)11(19)8(4-16)23-6/h5-21H,2-4H2,1H3/t5-,6+,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKey: DVUBRIJBGLANPZ-VOMQWEQLSA-N
DeepSMILES: OC[C@H]O[C@@H]OC))[C@@H][C@H][C@@H]6C[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: C1CCC(CC2CCCOC2)OC1
Scaffold Graph/Node level: C1CCC(CC2CCCOC2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)OC; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
Synonymous chemical names:
cellobioside
External chemical identifiers:
CID:CID_102242608
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Cellobioside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 354.35
Log P RDKit -4.08
Topological polar surface area (Å2) RDKit 169.3
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.71
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 1
Number of rotatable bonds RDKit 5
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
Cellobioside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.26
Cellobioside
ADME 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 -11.02
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