IMPPAT Phytochemical information: 
Pseudoginsenoside FII
Pseudoginsenoside FII
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1
InChIKey: JBGYSAVRIDZNKA-NKECSCAMSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1
Functional groups: CO; COC; CO[C@@H](C)OC; 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 a1, pseudoginsenoside f11
External chemical identifiers:
CID:21633072; ZINC:ZINC000253387890; MolPort-020-005-748
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pseudoginsenoside FII
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 801.02
Log P RDKit 1.36
Topological polar surface area (Å2) RDKit 228.22
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 42
Number of heavy atoms RDKit 56
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 22
Stereochemical complexity RDKit 0.52
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 42
Shape complexity RDKit 1
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
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 3
Number of saturated rings RDKit 7
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Pseudoginsenoside FII
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 0.1659