IMPPAT Phytochemical information: 
Polypodinol B
Polypodinol B
Summary

SMILES: O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=CC[C@@]3([C@]([C@@H]12)(C)CC[C@]1([C@H]3CC[C@@H]1C(C)C)C)C)C
InChI: InChI=1S/C30H50O/c1-19(2)20-10-11-23-28(20,6)16-17-30(8)25-21(12-15-29(23,30)7)27(5)14-9-13-26(3,4)24(27)18-22(25)31/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23-,24+,25-,27-,28-,29+,30-/m1/s1
InChIKey: OBNZRBHOWIFSNY-KYPSJIOUSA-N
DeepSMILES: O[C@H]C[C@H]CC)C)CCC[C@@]6C=CC[C@@][C@][C@@H]%146)C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Functional groups: 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: Triterpenoids
NP Classifier Class: Fernane and Arborinane triterpenoids
Synonymous chemical names:
Polypodinol B, polypodinol b
External chemical identifiers:
CID:CID_101321348
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Polypodinol B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 426.73
Log P RDKit 8.02
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Polypodinol B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
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 0.420722
Polypodinol B
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 -2.37
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