IMPPAT Phytochemical information: 
Pongachromene
Pongachromene
Summary

SMILES: COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2
InChI: InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-18(23)21(24-3)19(27-20(13)14)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3
InChIKey: SVCOJIPWISPOJZ-UHFFFAOYSA-N
DeepSMILES: COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3
Scaffold Graph/Node level: OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12
Scaffold Graph level: CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12
Functional groups: cOC; coc; c=O; cC=CC; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Pyranoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:
"pongachromene, pongachromene [3-methoxy-3',4'-methylenedioxy-2"",2""-dimethylchromeno (6"",5"",7,8)flavone, Pongachromene"
External chemical identifiers:
CID:CID_14033985; ChEMBL:CHEMBL573848; ZINC:ZINC000014677152
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pongachromene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 378.38
Log P RDKit 4.38
Topological polar surface area (Å2) RDKit 67.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 28
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 5
Shape complexity RDKit 0.23
Number of rotatable bonds RDKit 2
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 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
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 5
Pongachromene
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 0.659207
Pongachromene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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