IMPPAT Phytochemical information: 
Saponin C
Saponin C
Summary

SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@H]([C@@H]1O)C
InChI: InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)32(52)26(19-47)59-37)34(54)38(58-22)62-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
InChIKey: XCTJSYZFNWZAES-UXDKCJHBSA-N
DeepSMILES: OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCO5)CCO4)CCC3C2C1
Scaffold Graph/Node level: C1COC(OC2CCOC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1
Scaffold Graph level: C1CCC(CC2CCCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1
Functional groups: CC(=O)O; CC=C(C)C; CO; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:
saponin c, saponin c'
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Saponin C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 883.08
Log P RDKit 1.98
Topological polar surface area (Å2) RDKit 254.52
Number of hydrogen bond acceptors RDKit 15
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 46
Number of heavy atoms RDKit 62
Number of heteroatoms RDKit 16
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 22
Stereochemical complexity RDKit 0.48
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 43
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 8
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 8
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 8
Saponin C
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 0.1186