IMPPAT Phytochemical information: 
Azralidoside
Azralidoside
Summary

SMILES: CCC1CC(CCCCCCCCCCCCCCCCC(C(CC)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C1
InChI: InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40+/m0/s1
InChIKey: HYEQMLYEKGTZJK-BPSDOJORSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCCCCCCCC))C))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))OC=O)C6
Scaffold Graph/Node/Bond level: O=C1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1
Scaffold Graph/Node level: OC1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1
Scaffold Graph level: CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(CCC3CCCCC3)C2)C1
Functional groups: CO[C@@H](C)OC; CO; COC(=O)C
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
Synonymous chemical names:
azralidoside
External chemical identifiers:
CID:CID_5321362
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Azralidoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 747.02
Log P RDKit 5.04
Topological polar surface area (Å2) RDKit 184.6
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 52
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 14
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 25
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Azralidoside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 4
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 Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0541306
Azralidoside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.65
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 Yes
P-glycoprotein substrate SwissADME Yes