IMPPAT Phytochemical information: 
Physanol A
Physanol A
Summary

SMILES: CC[C@@H](C(C)C)CCC(=C)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1
InChI: InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3/t24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1
InChIKey: AKYLOCBWNOEPCY-NDIYSBOUSA-N
DeepSMILES: CC[C@@H]CC)C))CCC=C)[C@H]CC[C@@H][C@]5C)C[C@@H]O)[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H]C6)OC=O)cccccc6
Scaffold Graph/Node/Bond level: O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1
Scaffold Graph/Node level: OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12
Scaffold Graph level: CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1
Functional groups: cC(=O)OC; C=C(C)C; CO; CC(=O)C=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: Ecdysteroids
Synonymous chemical names:
3β-benzoyloxy-6-oxo-stigmast-7,20-diene-11α-ol (physanol a)
External chemical identifiers:
CID:CID_102067218; ZINC:ZINC000255193998
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Physanol A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 546.79
Log P RDKit 7.96
Topological polar surface area (Å2) RDKit 63.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
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 5
Physanol A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
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 0.27
Physanol A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -3.44
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 Yes
P-glycoprotein substrate SwissADME No