IMPPAT Phytochemical information: 
Saponin D
Saponin D
Summary

SMILES: OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(CC(O2)C=C(C)C)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
InChI: InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3
InChIKey: FJESIUXDUUJRCG-UHFFFAOYSA-N
DeepSMILES: OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)C2)CC1
Functional groups: CO; COC(OC)C; COC(C)(C)OC; CC=C(C)C; COC(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: Dammarane and Protostane triterpenoids
Synonymous chemical names:
saponin d
External chemical identifiers:
CID:CID_131752825; ChEBI:CHEBI:172857
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Saponin D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 927.14
Log P RDKit 1.38
Topological polar surface area (Å2) RDKit 255.91
Number of hydrogen bond acceptors RDKit 17
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 48
Number of heavy atoms RDKit 65
Number of heteroatoms RDKit 17
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 26
Stereochemical complexity RDKit 0.54
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 46
Shape complexity RDKit 0.96
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 9
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 9
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Saponin D
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 0.123168
Saponin D
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -10.19
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