IMPPAT Phytochemical information: 
Phyllanthol
Phyllanthol
Summary

SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]13CC[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)C
InChI: InChI=1S/C30H50O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey: ULWYRERWMYGJNF-ULPBYVOSSA-N
DeepSMILES: C[C@@H]CC[C@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@]6C7)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Functional groups: CO
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: Bauerane triterpenoids
Synonymous chemical names:
phyllantheol, phyllanthol
External chemical identifiers:
CID:CID_101600095; ZINC:ZINC000255271658
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Phyllanthol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 426.73
Log P RDKit 7.86
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 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 30
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 6
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 6
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Phyllanthol
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 0.42
Phyllanthol
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 -2.10
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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