IMPPAT Phytochemical information: 
Salidroside
Salidroside
Summary

SMILES: OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey: ILRCGYURZSFMEG-RKQHYHRCSA-N
DeepSMILES: OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: c1ccc(CCOC2CCCCO2)cc1
Scaffold Graph/Node level: C1CCC(CCOC2CCCCO2)CC1
Scaffold Graph level: C1CCC(CCCC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)OC; cO
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: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylethanoids (C6-C2)
NP Classifier Class: Phenylethanoids
Synonymous chemical names:
4-hydroxyphenyl-2-ethyl-beta-d-glucoside, Salidroside, rhodioloside, Rhodioloside, salidroside
External chemical identifiers:
CID:CID_159278; ChEMBL:CHEMBL465208; ChEBI:CHEBI:9009; ZINC:ZINC000006092865; FDASRS:M983H6N1S9; SureChEMBL:SCHEMBL148079; MolPort-001-740-649
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salidroside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 300.31
Log P RDKit -1.25
Topological polar surface area (Å2) RDKit 119.61
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.36
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.57
Number of rotatable bonds RDKit 5
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
Salidroside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46077
Salidroside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.88
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 No
Salidroside
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000270202AKT1815
ENSP00000338018HIF1A800
ENSP00000412237IL10800
ENSP00000311032CASP3822
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.