IMPPAT Phytochemical information: 
Salvadoside
Salvadoside
Summary

SMILES: OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)[O-])OS(=O)(=O)O.[Na+]
InChI: InChI=1S/C13H17O9S.Na/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8;/h1-5,9-15H,6-7H2,(H,17,18,19);/q-1;+1/t9-,10-,11+,12-,13-;/m1./s1
InChIKey: NLHCCEVWKYJSIX-ADMBVFOFSA-N
DeepSMILES: OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))[O-]))OS=O)=O)O.[Na+]
Scaffold Graph/Node/Bond level: c1ccc(COC2CCCCO2)cc1
Scaffold Graph/Node level: C1CCC(COC2CCCCO2)CC1
Scaffold Graph level: C1CCC(CCC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)OC; C[O-]; COS(=O)(=O)O; [Na+]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
Synonymous chemical names:
salvadoside
External chemical identifiers:
CID:CID_23664985
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salvadoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 372.33
Log P RDKit -4.8
Topological polar surface area (Å2) RDKit 145.58
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.54
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
Salvadoside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
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 0.33
Salvadoside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.34
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