IMPPAT Phytochemical information: 
Ginsenoside-F5
Ginsenoside-F5
Summary

SMILES: OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1
InChIKey: KWRQPASKWCJCPI-VWIOGRSLSA-N
DeepSMILES: OC[C@H]O[C@@H][C@H][C@@H]5O))O))OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1COC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)C1
Scaffold Graph/Node level: C1COC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)C1
Scaffold Graph level: C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)C1
Functional groups: CO; CO[C@H](C)OC; CC=C(C)C; CO[C@@H](C)OC
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 f5
External chemical identifiers:
CID:CID_46224647; ChEMBL:CHEMBL583152; ZINC:ZINC000095536909
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ginsenoside-F5
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 771
Log P RDKit 1.76
Topological polar surface area (Å2) RDKit 218.99
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 41
Number of heavy atoms RDKit 54
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 20
Stereochemical complexity RDKit 0.49
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
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 6
Ginsenoside-F5
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 3
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 0.144974
Ginsenoside-F5
ADME 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 -9.06
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