IMPPAT Phytochemical information: 
Saikogenin E
Saikogenin E
Summary

SMILES: O[C@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3C=C[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O
InChI: InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23-,26-,27+,28-,29+,30-/m0/s1
InChIKey: IUXCCCANLLMMGX-KTLSIJAESA-N
DeepSMILES: O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6C=C[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O
Scaffold Graph/Node/Bond level: C1=CC23OCC4(CCCCC42)CCC3C2CCC3CCCCC3C12
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13
Functional groups: CO; CC=CC; COC
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:
Saikogenin E, saikogenin e
External chemical identifiers:
CID:CID_21594254; ZINC:ZINC000033833576; SureChEMBL:SCHEMBL1046353
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Saikogenin E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 456.71
Log P RDKit 6.13
Topological polar surface area (Å2) RDKit 49.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.33
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 0
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
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 6
Saikogenin E
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43
Saikogenin E
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -4.52
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 No