IMPPAT Phytochemical information: 
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
Summary

SMILES: COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O
InChI: InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3
InChIKey: IECRXMSGDFIOEY-UHFFFAOYSA-N
DeepSMILES: COccOC))coccc=O)c6cc%10OC)))OC))))))cccccc6))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: cOC; coc; c=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
Flavone, 4'-hydroxy-5,6,7,8-tetramethoxy, 4'-methylisoliquiritigenin
External chemical identifiers:
CID:CID_3010100; ChEMBL:CHEMBL479077; ChEBI:CHEBI:175602; ZINC:ZINC000014645384; FDASRS:5VK8D4E73X; SureChEMBL:SCHEMBL2622796
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 358.35
Log P RDKit 3.2
Topological polar surface area (Å2) RDKit 87.36
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 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
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
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
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 0.749188
4'-Hydroxy-5,6,7,8-tetramethoxyflavone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.56
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No