IMPPAT Phytochemical information: 
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
Summary

SMILES: COc1cc(ccc1O[C@@H]1O[C@H](O)[C@@H](C(C1O)O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC
InChI: InChI=1S/C24H26O13/c1-31-13-7-9(5-6-11(13)36-24-18(29)16(27)17(28)23(30)37-24)12-8-10(25)14-15(26)20(32-2)22(34-4)21(33-3)19(14)35-12/h5-8,16-18,23-24,26-30H,1-4H3/t16?,17-,18?,23+,24-/m1/s1
InChIKey: BBHKQHVCDAATJD-ODQLMNOUSA-N
DeepSMILES: COcccccc6O[C@@H]O[C@H]O)[C@@H]CC6O))O))O)))))))))ccc=O)cco6)cOC))ccc6O))OC)))OC
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12
Functional groups: cO; cOC; cO[C@@H](C)O[C@H](O)C; CO; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
5,4'-dihydroxy-6,7,8,3'-tetramethoxyflavone
External chemical identifiers:
CID:CID_44260064
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 522.46
Log P RDKit 0.34
Topological polar surface area (Å2) RDKit 186.74
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 7
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 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
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 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.29
5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.03
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes