IMPPAT Phytochemical information: 
Ginseng
Ginseng
Summary

SMILES: OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CC(C(C4(C)C(=O)OC4OC(CO)C(C(C4O)O)O)O)O)C3CC(CC2)(C)C)CO)C(C(C1O)O)O
InChI: InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3
InChIKey: YDQIRODFTJGGMP-UHFFFAOYSA-N
DeepSMILES: OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)OCOCCO))CCC6O))O))O))))))))O))O)))))))))))C6CCCC%10))C)C)))))CO))))))))CCC6O))O))O
Scaffold Graph/Node/Bond level: O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4(C(=O)OC5CCCCO5)CCCCC4C3=CCC12
Scaffold Graph/Node level: OC(OC1CCCCO1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(O)OC3CCCCO3)CCCCC21
Scaffold Graph level: CC(CC1CCCCC1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(C)CC3CCCCC3)CCCCC21
Functional groups: CC=C(C)C; CO; COC(C)OC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:
prosapogenin
External chemical identifiers:
CID:420552; ChEMBL:CHEMBL1970059
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ginseng
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 842.97
Log P RDKit -1.24
Topological polar surface area (Å2) RDKit 293.59
Number of hydrogen bond acceptors RDKit 17
Number of hydrogen bond donors RDKit 11
Number of carbon atoms RDKit 42
Number of heavy atoms RDKit 59
Number of heteroatoms RDKit 17
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 20
Stereochemical complexity RDKit 0.48
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 38
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Ginseng
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.1056
Ginseng
ADMET 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 -10.91
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 2.0
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
Ginseng
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000216117HMOX1814
ENSP00000223095SERPINE1836
ENSP00000252945CYP2E1800
ENSP00000258743IL6800
ENSP00000263321TYR800
ENSP00000361125VEGFA800
ENSP00000370880MLANA800
ENSP00000420168GSTA2800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.