IMPPAT Phytochemical information: 
Putric acid
Putric acid
Summary

SMILES: CC[C@@]1(C)CC[C@H]2[C@@]([C@@H]1C[C@@H](C(=O)O)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C)C
InChI: InChI=1S/C30H52O3/c1-9-26(4)11-10-21-28(6,22(26)18-20(31)24(32)33)15-17-30(8)23-19-25(2,3)12-13-27(23,5)14-16-29(21,30)7/h20-23,31H,9-19H2,1-8H3,(H,32,33)/t20-,21-,22+,23+,26-,27+,28+,29+,30-/m0/s1
InChIKey: OAQDBYFTFNIXJN-TWHPIQCZSA-N
DeepSMILES: CC[C@@]C)CC[C@H][C@@][C@@H]6C[C@@H]C=O)O))O))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C3CCCCC3CCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCCC3CCC21
Functional groups: CC(=O)O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Friedelane triterpenoids
Synonymous chemical names:
Putranjic acid, Putric acid, putric acid
External chemical identifiers:
CID:CID_12314771; ZINC:ZINC000039205891
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Putric acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 460.74
Log P RDKit 7.7
Topological polar surface area (Å2) RDKit 57.53
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 3
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 1
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 4
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 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Putric acid
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 3
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 0.45
Putric acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
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 -2.15
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