IMPPAT Phytochemical information: 
Putrone
Putrone
Summary

SMILES: O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
InChI: InChI=1S/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1
InChIKey: CZZYEKKWCKOISE-XIRWSGFSSA-N
DeepSMILES: O=CCC[C@@H][C@][C@H]6C))C)CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C
Scaffold Graph/Node/Bond level: O=C1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Functional groups: CC(=O)C; 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: Friedelane triterpenoids|Multiflorane triterpenoids
Synonymous chemical names:
putrone, Putrone
External chemical identifiers:
CID:CID_14466943; ZINC:ZINC000238761052
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Putrone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 410.69
Log P RDKit 7.99
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 26
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 0
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
Putrone
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 2
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 0.36979
Putrone
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 -2.89
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