IMPPAT Phytochemical information: 
Scutellarein 6-xyloside
Scutellarein 6-xyloside
Summary

SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O
InChI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18?,20+/m1/s1
InChIKey: SMAOYVRZZNEFSX-GBZRXNQRSA-N
DeepSMILES: Occcccc6))ccc=O)cco6)cccc6O))O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12
Functional groups: cO; c=O; coc; cO[C@@H](C)OC; 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:
6-o-beta-d-xylopyranoside-4,5,6,7-tetrahydroxyflavone
External chemical identifiers:
CID:CID_44258420
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Scutellarein 6-xyloside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 418.35
Log P RDKit 0.39
Topological polar surface area (Å2) RDKit 170.05
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 3
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
Scutellarein 6-xyloside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
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 0.35
Scutellarein 6-xyloside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -8.45
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 No