IMPPAT Phytochemical information: 
Ponganone II
Ponganone II
Summary

SMILES: COc1c(cc(c2c1C=CC(O2)(C)C)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O
InChI: InChI=1S/C23H22O7/c1-23(2)8-7-14-21(27-4)15(10-20(26-3)22(14)30-23)17(25)11-16(24)13-5-6-18-19(9-13)29-12-28-18/h5-11,24H,12H2,1-4H3/b16-11-
InChIKey: BHXMKOWAHQATKJ-WJDWOHSUSA-N
DeepSMILES: COcccccc6C=CCO6)C)C))))))OC))))C=O)/C=C/cccccc6)OCO5))))))))\O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2
Scaffold Graph/Node level: OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1
Scaffold Graph level: CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1
Functional groups: cOC; cC=CC; cC(=O)/C=C(/c)O; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
Ponganone II, ponganone ii
External chemical identifiers:
CID:CID_10319368; ZINC:ZINC000137055721
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ponganone II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 410.42
Log P RDKit 4.4
Topological polar surface area (Å2) RDKit 83.45
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 7
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 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 4
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 4
Ponganone II
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.44
Ponganone II
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.71
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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