IMPPAT Phytochemical information: 
Apigenin-7-(2-glucosyl-lactate)
Apigenin-7-(2-glucosyl-lactate)
Summary

SMILES: OC[C@H]1O[C@@H](OC(C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10?,18-,20-,21+,22-,24-/m1/s1
InChIKey: FOVBAKMOOZZENK-SSZRMYRISA-N
DeepSMILES: OC[C@H]O[C@@H]OCC=O)OcccO)ccc6)occc6=O)))cccccc6))O))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(COC1CCCCO1)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1
Scaffold Graph/Node level: OC(COC1CCCCO1)OC1CCC2C(O)CC(C3CCCCC3)OC2C1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC2C(C)CC(C3CCCCC3)CC2C1
Functional groups: CO; CO[C@@H](C)OC; cOC(C)=O; cO; coc; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
apigenin-7-(2-glucosyl-lactate)
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Apigenin-7-(2-glucosyl-lactate)
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 504.44
Log P RDKit -0.02
Topological polar surface area (Å2) RDKit 196.35
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 36
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.33
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
Apigenin-7-(2-glucosyl-lactate)
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
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 0.19
Apigenin-7-(2-glucosyl-lactate)
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 -8.72
Number of PAINS structural alerts SwissADME 0
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 Yes