IMPPAT Phytochemical information: 
Ponganone VI
Ponganone VI
Summary

SMILES: COc1cc(C(=O)/C=C/c2ccc(c(c2)OC)OC)c(c2c1OC(C)(C)C=C2)O
InChI: InChI=1S/C23H24O6/c1-23(2)11-10-15-21(25)16(13-20(28-5)22(15)29-23)17(24)8-6-14-7-9-18(26-3)19(12-14)27-4/h6-13,25H,1-5H3/b8-6+
InChIKey: SPRVETRFINSEAB-SOFGYWHQSA-N
DeepSMILES: COcccC=O)/C=C/cccccc6)OC)))OC)))))))))ccc6OCC)C)C=C6))))))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2
Scaffold Graph/Node level: OC(CCC1CCCCC1)C1CCC2OCCCC2C1
Scaffold Graph level: CC(CCC1CCCCC1)C1CCC2CCCCC2C1
Functional groups: cOC; c/C=C/C(c)=O; cC=CC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Linear 1,3-diarylpropanoids
ClassyFire Subclass: Chalcones and dihydrochalcones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
ponganone vi, Ponganone VI, ponganone 6
External chemical identifiers:
CID:CID_15160707; ZINC:ZINC000059060276
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ponganone VI
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 396.44
Log P RDKit 4.5
Topological polar surface area (Å2) RDKit 74.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 17
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.26
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Ponganone VI
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
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 0.57251
Ponganone VI
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.37
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No