IMPPAT Phytochemical information: 
Tenasogenin
Tenasogenin
Summary

SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](OC(=O)C=C(C)C)[C@@H](O)[C@]2([C@@]3(O)CC[C@@H]2[C@H](O)C)C)C1)C
InChI: InChI=1S/C26H40O6/c1-14(2)12-20(29)32-22-21-19(7-6-16-13-17(28)8-10-24(16,21)4)26(31)11-9-18(15(3)27)25(26,5)23(22)30/h6,12,15,17-19,21-23,27-28,30-31H,7-11,13H2,1-5H3/t15-,17+,18-,19-,21-,22+,23-,24+,25+,26-/m1/s1
InChIKey: PVDJUIWLHWTBRV-VDWRPZLESA-N
DeepSMILES: O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C=CC)C)))))[C@@H]O)[C@][C@@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C
Scaffold Graph/Node/Bond level: C1=C2CCCCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CO; CC=C(C)C; CC(C)=CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
Tenasogenin, tenasogenin
External chemical identifiers:
CID:CID_101277354
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tenasogenin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 448.6
Log P RDKit 2.88
Topological polar surface area (Å2) RDKit 107.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.81
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Tenasogenin
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 Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.30047
Tenasogenin
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 -7.03
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