IMPPAT Phytochemical information: 
7-Hydroxyflavone
7-Hydroxyflavone
Summary

SMILES: Oc1ccc2c(c1)oc(cc2=O)c1ccccc1
InChI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
DeepSMILES: Occcccc6)occc6=O)))cccccc6
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:
7-hydroxyflavone, Flavone, 7-hydroxy
External chemical identifiers:
CID:CID_5281894; ChEMBL:CHEMBL276915; ChEBI:CHEBI:2268; ZINC:ZINC000005934541; FDASRS:ZE72458E4L; SureChEMBL:SCHEMBL312148; MolPort-001-742-467
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7-Hydroxyflavone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 238.24
Log P RDKit 3.17
Topological polar surface area (Å2) RDKit 50.44
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
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
7-Hydroxyflavone
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.707998
7-Hydroxyflavone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.18
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
7-Hydroxyflavone
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_001500ENSG00000021461CYP3A4364816ChEMBL
TAR_EXP_001119ENSG00000137193PIM15292ChEMBL, NPASS
TAR_EXP_001128ENSG00000067225PKM5315ChEMBL
TAR_EXP_001176ENSG00000073067CYP2W154905ChEMBL
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001791ENSG00000186115CYP4F28529ChEMBL
TAR_EXP_001736ENSG00000143933CALM2805ChEMBL
TAR_EXP_001691ENSG00000074410CA12771BindingDB, ChEMBL, NPASS
TAR_EXP_001690ENSG00000107159CA9768BindingDB, ChEMBL, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB, ChEMBL, NPASS
TAR_EXP_001280ENSG00000198074AKR1B1057016ChEMBL, NPASS
TAR_EXP_001678ENSG00000158125XDH7498BindingDB, ChEMBL, NPASS
TAR_EXP_001557ENSG00000012048BRCA1672ChEMBL, NPASS
TAR_EXP_001344ENSG00000132341RAN5901NPASS
TAR_EXP_001683ENSG00000133742CA1759BindingDB, ChEMBL, NPASS
TAR_EXP_001106ENSG00000085563ABCB15243ChEMBL, NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL
TAR_EXP_000280ENSG00000160868CYP3A41576ChEMBL
TAR_EXP_000279ENSG00000134716CYP2J21573ChEMBL
TAR_EXP_000278ENSG00000197446CYP2F11572ChEMBL
TAR_EXP_000277ENSG00000130649CYP2E11571ChEMBL
TAR_EXP_000276ENSG00000272532CYP2D61565ChEMBL
TAR_EXP_000275ENSG00000108242CYP2C181562ChEMBL
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL
TAR_EXP_000272ENSG00000138115CYP2C81558ChEMBL
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL
TAR_EXP_000270ENSG00000197408CYP2B61555ChEMBL
TAR_EXP_000281ENSG00000106258CYP3A51577ChEMBL
TAR_EXP_000269ENSG00000197838CYP2A131553ChEMBL
TAR_EXP_000265ENSG00000255974CYP2A61548ChEMBL
TAR_EXP_000264ENSG00000138061CYP1B11545BindingDB, ChEMBL, NPASS
TAR_EXP_000263ENSG00000140505CYP1A21544BindingDB, ChEMBL, NPASS
TAR_EXP_000262ENSG00000140465CYP1A11543ChEMBL
TAR_EXP_000852ENSG00000069535MAOB4129ChEMBL, NPASS
TAR_EXP_000170ENSG00000186104CYP2R1120227ChEMBL
TAR_EXP_000143ENSG00000155016CYP2U1113612ChEMBL
TAR_EXP_000128ENSG00000186526CYP4F811283ChEMBL
TAR_EXP_000018ENSG00000282301CYP3A7-CYP3A51P100861540ChEMBL
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000266ENSG00000198077CYP2A71549ChEMBL
TAR_EXP_000282ENSG00000187048CYP4A111579ChEMBL
TAR_EXP_000214ENSG00000282608ADORA3140ChEMBL, NPASS
TAR_EXP_000752ENSG00000142192APP351ChEMBL, NPASS
TAR_EXP_000499ENSG00000108839ALOX12239BindingDB, ChEMBL, NPASS
TAR_EXP_000500ENSG00000275565ALOX5240ChEMBL, NPASS
TAR_EXP_000503ENSG00000161905ALOX15246BindingDB, ChEMBL, NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247BindingDB, ChEMBL, NPASS
TAR_EXP_000623ENSG00000162365CYP4A22284541ChEMBL
TAR_EXP_000634ENSG00000099875MKNK22872ChEMBL, NPASS
TAR_EXP_000645ENSG00000113580NR3C12908ChEMBL, NPASS
TAR_EXP_000665ENSG00000167600CYP2S129785ChEMBL
TAR_EXP_000709ENSG00000108786HSD17B13292BindingDB, ChEMBL, NPASS
TAR_EXP_000710ENSG00000130948HSD17B33293BindingDB, ChEMBL, NPASS
TAR_EXP_000711ENSG00000086696HSD17B23294BindingDB, ChEMBL, NPASS
TAR_EXP_000773ENSG00000169083AR367ChEMBL, NPASS
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_000822ENSG00000182866LCK3932NPASS
TAR_EXP_000840ENSG00000186529CYP4F34051ChEMBL
TAR_EXP_000456ENSG00000085662AKR1B1231ChEMBL, NPASS
TAR_EXP_000428ENSG00000165140FBP12203ChEMBL, NPASS
TAR_EXP_000285ENSG00000137869CYP19A11588BindingDB, ChEMBL, NPASS
TAR_EXP_000283ENSG00000142973CYP4B11580ChEMBL