IMPPAT Phytochemical information: 
Pterocarptriol
Pterocarptriol
Summary

SMILES: O[C@H]1C[C@@](C)(O)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C
InChI: InChI=1S/C15H28O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m1/s1
InChIKey: QRVJFHKYVKNIIK-MYYUVRNCSA-N
DeepSMILES: O[C@H]C[C@@]C)O)[C@H][C@@]C6)C)CC[C@H]C6)CO)C)C
Scaffold Graph/Node/Bond level: C1CCC2CCCCC2C1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
Synonymous chemical names:
pterocarptriol, Pterocarptriol
External chemical identifiers:
CID:CID_14805261; ZINC:ZINC000015207839
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pterocarptriol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 256.39
Log P RDKit 2.09
Topological polar surface area (Å2) RDKit 60.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Pterocarptriol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.67
Pterocarptriol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.59
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