IMPPAT Phytochemical information: 
Scutellarein
Scutellarein
Summary

SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
DeepSMILES: Occcccc6))ccc=O)cco6)cccc6O))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: cO; c=O; coc
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:
scutellarein, scutellarein(5,6,7,4'-tetrahydroxyflavone), scutellarein (4',5,6,7-tetrahydroxyflavone)
External chemical identifiers:
CID:CID_5281697; ChEMBL:CHEMBL55415; ChEBI:CHEBI:9062; ZINC:ZINC000005842416; FDASRS:P460GTI853; SureChEMBL:SCHEMBL142093; MolPort-003-724-680
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Scutellarein
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 286.24
Log P RDKit 2.28
Topological polar surface area (Å2) RDKit 111.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Scutellarein
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.510622
Scutellarein
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 High
Log Kp (Skin permeation, cm/s) SwissADME -6.16
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Scutellarein
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000611ENSG00000174876AMY1B277BindingDB
TAR_EXP_000609ENSG00000237763AMY1A276ChEMBL
TAR_EXP_000535ENSG00000094755GABRP2568ChEMBL
TAR_EXP_000534ENSG00000182256GABRG32567ChEMBL
TAR_EXP_000533ENSG00000113327GABRG22566ChEMBL
TAR_EXP_000532ENSG00000163285GABRG12565ChEMBL
TAR_EXP_000531ENSG00000102287GABRE2564ChEMBL
TAR_EXP_000530ENSG00000187730GABRD2563ChEMBL
TAR_EXP_000528ENSG00000145864GABRB22561ChEMBL
TAR_EXP_000527ENSG00000163288GABRB12560ChEMBL
TAR_EXP_000526ENSG00000145863GABRA62559ChEMBL, NPASS
TAR_EXP_000525ENSG00000186297GABRA52558ChEMBL
TAR_EXP_000524ENSG00000109158GABRA42557ChEMBL
TAR_EXP_000523ENSG00000011677GABRA32556ChEMBL
TAR_EXP_000522ENSG00000151834GABRA22555ChEMBL
TAR_EXP_000521ENSG00000022355GABRA12554ChEMBL
TAR_EXP_001163ENSG00000167165UGT1A654578ChEMBL, NPASS
TAR_EXP_000529ENSG00000166206GABRB32562ChEMBL
TAR_EXP_001165ENSG00000241119UGT1A954600ChEMBL, NPASS
TAR_EXP_001306ENSG00000196396PTPN15770ChEMBL, NPASS
TAR_EXP_000462ENSG00000122025FLT32322ChEMBL, NPASS
TAR_EXP_001311ENSG00000111679PTPN65777ChEMBL, NPASS
TAR_EXP_001318ENSG00000132670PTPRA5786ChEMBL, NPASS
TAR_EXP_001326ENSG00000105426PTPRS5802ChEMBL, NPASS
TAR_EXP_001496ENSG00000185420SMYD364754ChEMBL, NPASS
TAR_EXP_001657ENSG00000171234UGT2B77364ChEMBL, NPASS
TAR_EXP_001674ENSG00000109685NSD27468ChEMBL, NPASS
TAR_EXP_001161ENSG00000242366UGT1A854576ChEMBL, NPASS
TAR_EXP_001160ENSG00000242515UGT1A1054575ChEMBL, NPASS
TAR_EXP_001128ENSG00000067225PKM5315ChEMBL, NPASS
TAR_EXP_001080ENSG00000152256PDK15163ChEMBL, NPASS
TAR_EXP_000961ENSG00000115488NEU24759BindingDB, ChEMBL, NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297ChEMBL, NPASS
TAR_EXP_001718ENSG00000112294ALDH5A17915BindingDB, NPASS
TAR_EXP_001737ENSG00000145391SETD780854ChEMBL, NPASS
TAR_EXP_001885ENSG00000178999AURKB9212BindingDB
TAR_EXP_000747ENSG00000138413IDH13417ChEMBL, NPASS
TAR_EXP_000633ENSG00000198055GRK62870BindingDB, ChEMBL, NPASS
TAR_EXP_001169ENSG00000288702UGT1A354659ChEMBL, NPASS
TAR_EXP_001168ENSG00000241635UGT1A154658ChEMBL, NPASS
TAR_EXP_001225ENSG00000268089GABRQ55879ChEMBL
TAR_EXP_000428ENSG00000165140FBP12203ChEMBL, NPASS
TAR_EXP_001162ENSG00000244122UGT1A754577ChEMBL, NPASS
TAR_EXP_000264ENSG00000138061CYP1B11545BindingDB, ChEMBL, NPASS
TAR_EXP_000403ENSG00000108799EZH12145ChEMBL, NPASS
TAR_EXP_000262ENSG00000140465CYP1A11543BindingDB, ChEMBL, NPASS
TAR_EXP_000132ENSG00000137491SLCO2B111309ChEMBL