IMPPAT Phytochemical information: 
Stigmasta-7,22-dien-3beta,4beta-diol
Stigmasta-7,22-dien-3beta,4beta-diol
Summary

SMILES: CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H]([C@@H]2O)O)C
InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h8-10,18-20,22-27,30-31H,7,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25?,26+,27-,28-,29-/m1/s1
InChIKey: RVSUMDCPZDZVRT-FECVESBUSA-N
DeepSMILES: CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCC3CCC2C2CCCCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CC=CC; CC=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Stigmastane steroids
Synonymous chemical names:
stigmasta-7,22-dien-3beta,4beta-diol
External chemical identifiers:
CID:CID_129824644
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Stigmasta-7,22-dien-3beta,4beta-diol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 428.7
Log P RDKit 6.77
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.34
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 25
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 5
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
Stigmasta-7,22-dien-3beta,4beta-diol
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 2
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 0.47
Stigmasta-7,22-dien-3beta,4beta-diol
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 -3.71
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