IMPPAT Phytochemical information: 
Sansevierigenin
Sansevierigenin
Summary

SMILES: C=C1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C
InChI: InChI=1S/C27H40O5/c1-14-9-23(30)27(31-13-14)15(2)24-21(32-27)12-20-18-6-5-16-10-17(28)11-22(29)26(16,4)19(18)7-8-25(20,24)3/h5,15,17-24,28-30H,1,6-13H2,2-4H3/t15-,17+,18+,19-,20-,21-,22+,23-,24-,25-,26-,27-/m0/s1
InChIKey: FHPONZLVKCONKB-ISSNTNPJSA-N
DeepSMILES: C=CCO[C@][C@H]C6)O))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O)C[C@@H]C6)O))))))))))C
Scaffold Graph/Node/Bond level: C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5=CCC34)O2)OC1
Scaffold Graph/Node level: CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1
Scaffold Graph level: CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Functional groups: C=C(C)C; CO[C@@](C)(C)OC; CO; CC=C(C)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: Steroids
NP Classifier Class: Spirostane steroids
Synonymous chemical names:
sansevierigenin
External chemical identifiers:
CID:CID_101316850
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sansevierigenin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 444.61
Log P RDKit 3.58
Topological polar surface area (Å2) RDKit 79.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.44
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 23
Shape complexity RDKit 0.85
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
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 3
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Sansevierigenin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.49796
Sansevierigenin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.81
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