IMPPAT Phytochemical information: 
5alpha-Stigmast-7-en-3beta-ol, acetate
5alpha-Stigmast-7-en-3beta-ol, acetate
Summary

SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
InChI: InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8-11,13-19H2,1-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey: MAIIZFGSYSUIIV-BARFHZGGSA-N
DeepSMILES: CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCC3CCC2C2CCCCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CC=C(C)C; CC(=O)OC
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: Cholestane steroids|Stigmastane steroids
Synonymous chemical names:
stigmast-7-enyl acetate
External chemical identifiers:
CID:CID_22296968; ZINC:ZINC000255231152
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5alpha-Stigmast-7-en-3beta-ol, acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 456.76
Log P RDKit 8.6
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 8
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
5alpha-Stigmast-7-en-3beta-ol, acetate
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 0.28
5alpha-Stigmast-7-en-3beta-ol, acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -2.23
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