IMPPAT Phytochemical information: 
Sapogenin A
Sapogenin A
Summary

SMILES: O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC=C1[C@H]2C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
InChI: InChI=1S/C30H50O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1
InChIKey: KNESISUQBYQIIU-VQZKCCIMSA-N
DeepSMILES: O[C@H]C[C@@][C@][C@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))C)CC=C[C@H]6C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC(C3CCCO3)C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21
Functional groups: CO; COC; 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: Lanostane, Tirucallane and Euphane triterpenoids
Synonymous chemical names:
sapogenin a
External chemical identifiers:
CID:CID_23265676; ZINC:ZINC000255222957
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sapogenin A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 490.73
Log P RDKit 4.6
Topological polar surface area (Å2) RDKit 90.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 2
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 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Sapogenin A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42
Sapogenin A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.58
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