IMPPAT Phytochemical information: 
Apigenin 7,4'-diglucoside
Apigenin 7,4'-diglucoside
Summary

SMILES: OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O
InChI: InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-3-1-10(2-4-11)15-7-14(31)19-13(30)5-12(6-16(19)40-15)39-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/t17?,18-,20+,21+,22?,23?,24?,25?,26+,27+/m0/s1
InChIKey: LBSOMIGNTZVUQN-UVIFBZHRSA-N
DeepSMILES: OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@@H]CO))[C@H]CC6O))O))O))))))))))))))))))CC[C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12
Scaffold Graph level: CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12
Functional groups: CO; cO[C@@H](C)OC; c=O; coc; 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: Flavones
Synonymous chemical names:
apigenin 7,4'-diglucoside
External chemical identifiers:
CID:CID_44257819; SureChEMBL:SCHEMBL3371786
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Apigenin 7,4'-diglucoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 594.52
Log P RDKit -2.48
Topological polar surface area (Å2) RDKit 249.2
Number of hydrogen bond acceptors RDKit 15
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 42
Number of heteroatoms RDKit 15
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.44
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Apigenin 7,4'-diglucoside
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 4
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 0.14
Apigenin 7,4'-diglucoside
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 -9.92
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 No
P-glycoprotein substrate SwissADME Yes