IMPPAT Phytochemical information: 
Quercetagetin-3-galactoside
Quercetagetin-3-galactoside
Summary

SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14+,17-,18-,21+/m1/s1
InChIKey: YUANNBKEZDNSIV-RBQFCYDRSA-N
DeepSMILES: OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))O))))))cccccc6)O))O))))))))[C@@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: CO; cO[C@@H](C)OC; coc; c=O; cO
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: Flavonols
Synonymous chemical names:
Quercetagetin-3-galactoside
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Quercetagetin-3-galactoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 480.38
Log P RDKit -0.83
Topological polar surface area (Å2) RDKit 230.74
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 34
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 0.24
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 4
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
Quercetagetin-3-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 2
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 0.21
Quercetagetin-3-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 -9.22
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No