IMPPAT Phytochemical information: 
Kizuta saponin k5
Kizuta saponin k5
Summary

SMILES: OC[C@H]1O[C@@H](OC/C(=C/CC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CCC(=O)C3(C)C)O)C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C36H60O9/c1-20(19-44-31-29(42)28(41)27(40)24(18-37)45-31)9-8-14-36(7,43)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(39)32(2,3)30(33)23(38)17-35(25,34)6/h9,21-25,27-31,37-38,40-43H,8,10-19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25-,27-,28+,29-,30+,31-,33-,34-,35-,36+/m1/s1
InChIKey: YUYLKGRIDRPXJH-QUEFFWPASA-N
DeepSMILES: OC[C@H]O[C@@H]OC/C=C/CC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CCC=O)C6C)C)))))))O))))))))C)))))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CCC2C(CCC3C4CCC(CCCC=CCOC5CCCCO5)C4CCC23)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCCCO5)C4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCCCC5)C4CCC23)C1
Functional groups: CO; CO[C@@H](C)OC; C/C=C(/C)C; CC(=O)C
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:
Kizuta saponin K5
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kizuta saponin k5
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 636.87
Log P RDKit 3.51
Topological polar surface area (Å2) RDKit 156.91
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 14
Stereochemical complexity RDKit 0.39
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 33
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 8
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 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Kizuta saponin k5
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.22
Kizuta saponin k5
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 -7.32
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