IMPPAT Phytochemical information: 
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
Summary

SMILES: COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)OC)O
InChI: InChI=1S/C19H18O7/c1-22-14-7-10(5-6-11(14)20)13-8-12(21)17-15(26-13)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
InChIKey: DTWRFKKTAKDLCF-UHFFFAOYSA-N
DeepSMILES: COcccoccc=O)c6cc%10OC)))OC))))))cccccc6)OC)))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:
ageconyflavone b(5,6,7,3'-tetramethoxy-4'-hydroxyflavone), ageconyflavone b, 5,6,7,3'-tetramethoxy-4'-hydroxyflavone(ageconyflavone b)
External chemical identifiers:
CID:CID_11574015; ChEMBL:CHEMBL3741744; ZINC:ZINC000014644870; SureChEMBL:SCHEMBL10031342
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
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
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
Drug-likeness
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
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.24
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
5,6,7,3'-Tetramethoxy-4'-hydroxyflavone
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001326ENSG00000105426PTPRS5802ChEMBL