IMPPAT Phytochemical information: 
Ginsenoside Rh3
Ginsenoside Rh3
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C\CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1
InChIKey: PHLXREOMFNVWOH-YAGNRYSRSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5/C=C\CC=CC)C)))))/C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1
Scaffold Graph level: C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1
Functional groups: CO; CO[C@@H](C)OC; C/C=C(/C)C; CC=C(C)C
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: Dammarane and Protostane triterpenoids
Synonymous chemical names:
ginsenoside rh3
External chemical identifiers:
CID:CID_20839223; ChEBI:CHEBI:172004; ZINC:ZINC000247840171; SureChEMBL:SCHEMBL20904246; MolPort-020-005-790
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ginsenoside Rh3
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 604.87
Log P RDKit 5.13
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 36
Number of heavy atoms RDKit 43
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 14
Stereochemical complexity RDKit 0.39
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 32
Shape complexity RDKit 0.89
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Ginsenoside Rh3
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.210677
Ginsenoside Rh3
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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