IMPPAT Phytochemical information: 
Scutellarein 7-neohesperidoside
Scutellarein 7-neohesperidoside
Summary

SMILES: OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O
InChI: InChI=1S/C27H30O15/c1-9-18(31)22(35)24(37)26(38-9)42-25-23(36)20(33)16(8-28)41-27(25)40-15-7-14-17(21(34)19(15)32)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,18,20,22-29,31-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26-,27+/m0/s1
InChIKey: CEGDSBAORURRFV-YRFHSESJSA-N
DeepSMILES: OCCO[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12
Functional groups: CO; CO[C@@H](C)OC; 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: Flavones
Synonymous chemical names:
scutellarein 7-neohesperidoside, scutellarein-7-neohesperidoside
External chemical identifiers:
CID:CID_44258428
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Scutellarein 7-neohesperidoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 594.52
Log P RDKit -1.39
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 6
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
Scutellarein 7-neohesperidoside
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 0.15
Scutellarein 7-neohesperidoside
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 -9.67
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 Yes