IMPPAT Phytochemical information: 
Quercetin
Quercetin
Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)occc6=O))O))cccccc6)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: c=O; cO; 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: Flavonols
Synonymous chemical names:
3,3',4',5,7-pentahydroxyflavone, 3,3,4,5,7-pentahydroxyflavone, 3,3’,4’,5,7-pentahydroxyflavone, 3,5,7,3,4-pentahydroxyflavone, quercegtin, quercetiin, quercetin, quercetin (quercetin-3-o-rhamnoside), quercetine, quercetm, quercetol, quercitin
External chemical identifiers:
CID:5280343; ChEMBL:CHEMBL50; ChEBI:16243; ZINC:ZINC000003869685; FDASRS:9IKM0I5T1E; SureChEMBL:SCHEMBL19723; MolPort-001-740-557
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Quercetin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Quercetin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43
Quercetin
ADMET 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 -7.05
Number of PAINS structural alerts SwissADME 1.0
Number of Brenk structural alerts SwissADME 1.0
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
Quercetin
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000003084CFTR700
ENSP00000159060NOX3703
ENSP00000164139PYGM795
ENSP00000206249ESR1743
ENSP00000212015SIRT1953
ENSP00000215727SERPIND1700
ENSP00000215832MAPK1870
ENSP00000216037XBP1732
ENSP00000216117HMOX1879
ENSP00000216392PYGL712
ENSP00000216797NFKBIA725
ENSP00000216962PYGB748
ENSP00000219070MMP2842
ENSP00000220809PLAT727
ENSP00000222381PON1944
ENSP00000222553NAMPT800
ENSP00000222572PON2800
ENSP00000225831CCL2952
ENSP00000226279CD38800
ENSP00000226444SULT1E1723
ENSP00000229794MAPK14723
ENSP00000233057EIF2AK2700
ENSP00000233242APOB727
ENSP00000234111ODC1824
ENSP00000241052CAT895
ENSP00000241261TNFSF10742
ENSP00000242057AHR711
ENSP00000242786CD97843
ENSP00000244741CDKN1A733
ENSP00000248553HSPB1824
ENSP00000251535ALOX12879
ENSP00000251566UGT2A3713
ENSP00000251849RAF1836
ENSP00000252945CYP2E1823
ENSP00000253063SESN2824
ENSP00000256078KRAS853
ENSP00000256797ERN2734
ENSP00000257770NT5E840
ENSP00000258743IL6951
ENSP00000260010TLR2800
ENSP00000260433CYP19A1941
ENSP00000260630CYP1B1975
ENSP00000260682CYP2C9728
ENSP00000261991RPS6KA5700
ENSP00000262030ATP5B961
ENSP00000262461SLC12A2824
ENSP00000262735PPARA865
ENSP00000263025MAPK3863
ENSP00000263321TYR810
ENSP00000263341IL1B738
ENSP00000263955STK17B958
ENSP00000263967PIK3CA723
ENSP00000264832ICAM1847
ENSP00000265462PRDX5800
ENSP00000265724ABCB1953
ENSP00000266970CDK2725
ENSP00000267163RB1700
ENSP00000269305TP53952
ENSP00000270202AKT1957
ENSP00000274278UGT3A1924
ENSP00000275493EGFR826
ENSP00000276431TNFRSF10B840
ENSP00000282050ATP5A1957
ENSP00000283916TMPRSS11D786
ENSP00000285930AKR1B1804
ENSP00000287295AIFM1800
ENSP00000289547NPC1L1800
ENSP00000293288BAX734
ENSP00000295256HPGDS871
ENSP00000295400TGFA800
ENSP00000296545IL15830
ENSP00000296871CSF2938
ENSP00000297494NOS3850
ENSP00000299198CKB700
ENSP00000299855MMP3839
ENSP00000302961HSPA4895
ENSP00000304845UGT1A1908
ENSP00000305221UGT2B4713
ENSP00000305651CXCL10700
ENSP00000306245FOS845
ENSP00000306512IL8778
ENSP00000307786CYCS855
ENSP00000308925TLR10816
ENSP00000311032CASP3953
ENSP00000318822BID700
ENSP00000320239TRPM7800
ENSP00000320709ADIPOQ824
ENSP00000320935SLC2A4877
ENSP00000321988SULT1A1734
ENSP00000322788MMP1840
ENSP00000323568SLC2A2965
ENSP00000324806GSK3B830
ENSP00000327251NOS2766
ENSP00000329357SP1700
ENSP00000329623BCL2849
ENSP00000329967TBK1700
ENSP00000330054EEF1A1800
ENSP00000330237CASP9933
ENSP00000330393LEPR786
ENSP00000333926ABCC5700
ENSP00000334145F3840
ENSP00000336528NR1I2700
ENSP00000337459NOS1786
ENSP00000337915CYP3A4953
ENSP00000338018HIF1A943
ENSP00000340684MAOA759
ENSP00000341045UGT2B15898
ENSP00000341189PTK2785
ENSP00000342007CYP1A2954
ENSP00000342307FOXM1824
ENSP00000343838UGT1A10898
ENSP00000343925ESR2726
ENSP00000344192IL17A816
ENSP00000344456CTNNB1772
ENSP00000344789ACACA700
ENSP00000346768UGT1A9897
ENSP00000349142ATP5C1957
ENSP00000349595ATP2A1824
ENSP00000350941SRC951
ENSP00000351273CASP8736
ENSP00000351407ARNT700
ENSP00000352121PIK3CG934
ENSP00000352706HIBCH958
ENSP00000353483MAPK8951
ENSP00000353820CYP2D6722
ENSP00000354394STAT1727
ENSP00000354612PTGS1755
ENSP00000354652NPY1R800
ENSP00000354932TLR1814
ENSP00000355330TGM2800
ENSP00000355657HIST3H3700
ENSP00000355759PARP1742
ENSP00000356438PTGS2955
ENSP00000356530RNASEL700
ENSP00000356958NR1I3700
ENSP00000358022MCL1987
ENSP00000358327CASP7700
ENSP00000359424CHUK700
ENSP00000360025GADD45A824
ENSP00000360266JUN948
ENSP00000360317CYP2C8964
ENSP00000361125VEGFA947
ENSP00000361405MMP9956
ENSP00000361850PLAU837
ENSP00000362513UGT1A5703
ENSP00000362525UGT1A7906
ENSP00000362549UGT1A8886
ENSP00000362570FNDC5800
ENSP00000362608PIM1969
ENSP00000363089TLR4845
ENSP00000363822AR943
ENSP00000363832AOX1892
ENSP00000363868ABCA1853
ENSP00000364802HSPA1A700
ENSP00000365012HCK969
ENSP00000366084ABCC4700
ENSP00000367851CYBB733
ENSP00000368683EDN1700
ENSP00000368727XDH907
ENSP00000369050CYP1A1963
ENSP00000369927AKR1C3745
ENSP00000370253NKX3-1824
ENSP00000370421PDX1800
ENSP00000370473IGFBP3824
ENSP00000371376TLR6814
ENSP00000372023CHEK2700
ENSP00000380252NFE2L2794
ENSP00000381607GSTP1945
ENSP00000382342ABCC1750
ENSP00000385806KCNMA1786
ENSP00000386884CXCR4800
ENSP00000394932CDKN2A725
ENSP00000398495DIABLO700
ENSP00000398698TNF763
ENSP00000401445ERN1734
ENSP00000411593GLRA1700
ENSP00000414303BDNF815
ENSP00000416293SLC2A1813
ENSP00000417229EIF2A700
ENSP00000418532UGT1A3908
ENSP00000419970POR700
ENSP00000420588TFAM800
ENSP00000431822FAU800
ENSP00000448165APAF1845
ENSP00000450980DIO2700
ENSP00000458537CTRL844
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.