IMPPAT Phytochemical information: 
Apigenin 7-(2''-glucuronosyllactate)
Apigenin 7-(2''-glucuronosyllactate)
Summary

SMILES: O=C(C(OC1OC(C(=O)O)C(C(C1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI: InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32)
InChIKey: RIEOGMJFSBPALR-UHFFFAOYSA-N
DeepSMILES: O=CCOCOCC=O)O))CCC6O))O))O))))))C))OcccO)ccc6)occc6=O)))cccccc6))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: cOC(C)=O; COC(C)OC; cO; CC(=O)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-glucuronosyl-lactate)
External chemical identifiers:
CID:CID_44257834
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Apigenin 7-(2''-glucuronosyllactate)
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 518.43
Log P RDKit 0.07
Topological polar surface area (Å2) RDKit 213.42
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 37
Number of heteroatoms RDKit 13
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 17
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.29
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''-glucuronosyllactate)
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''-glucuronosyllactate)
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -8.63
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