IMPPAT Phytochemical information: 
8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Summary

SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2OC)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2OC)OC
InChI: InChI=1S/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3
InChIKey: MZDGQNFFUITEAB-UHFFFAOYSA-N
DeepSMILES: COcccccc6))ccc=O)cco6)cccc6OC))))OC)))cccccc6OC)))))ccc=O)cco6)cccc6OC))))OC
Scaffold Graph/Node/Bond level: O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12
Functional groups: cOC; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Biflavonoids and polyflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
amentoflavone hexamethyl ether, dioonflavone
External chemical identifiers:
CID:CID_3336566; ZINC:ZINC000008439387
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 622.63
Log P RDKit 6.95
Topological polar surface area (Å2) RDKit 115.8
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 46
Number of heteroatoms RDKit 10
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 30
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.17
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 6
Total number of rings RDKit 6
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 6
8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.17
8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No