IMPPAT Phytochemical information: 
Ponganone X
Ponganone X
Summary

SMILES: COc1cc(OC)c(c(c1)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O
InChI: InChI=1S/C19H18O7/c1-22-12-7-17(23-2)19(18(8-12)24-3)14(21)9-13(20)11-4-5-15-16(6-11)26-10-25-15/h4-9,20H,10H2,1-3H3/b13-9-
InChIKey: WGOHQWRDEQYATJ-LCYFTJDESA-N
DeepSMILES: COcccOC))ccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))\O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1
Scaffold Graph/Node level: OC(CCC1CCC2OCOC2C1)C1CCCCC1
Scaffold Graph level: CC(CCC1CCC2CCCC2C1)C1CCCCC1
Functional groups: cOC; cC(=O)/C=C(/c)O; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Cinnamic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
Ponganone X, ponganone x, ponganone 10
External chemical identifiers:
CID:CID_15160713; ZINC:ZINC000102943593
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ponganone X
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 358.35
Log P RDKit 3.22
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 19
Number of heavy atoms RDKit 26
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 15
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.21
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 X
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.482094
Ponganone X
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 -6.06
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No