IMPPAT Phytochemical information: 
Myricetin
Myricetin
Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
InChI: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)occc6=O))O))cccO)ccc6)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; coc; c=O
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:
Myricetin, myricetol, myricetin, Myricetol, cannabiscetin
External chemical identifiers:
CID:CID_5281672; ChEMBL:CHEMBL164; ChEBI:CHEBI:18152; ZINC:ZINC000003874317; FDASRS:76XC01FTOJ; SureChEMBL:SCHEMBL19302; MolPort-001-740-532
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Myricetin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 318.24
Log P RDKit 1.69
Topological polar surface area (Å2) RDKit 151.59
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 8
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
Myricetin
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.37075
Myricetin
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 -7.40
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 No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Myricetin
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_000138ENSG00000162438CTRC11330ChEMBL, NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL, NPASS
TAR_EXP_000683ENSG00000197386HTT3064BindingDB
TAR_EXP_000687ENSG00000100644HIF1A3091NPASS
TAR_EXP_000701ENSG00000164120HPGD3248ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328BindingDB, ChEMBL, NPASS
TAR_EXP_000710ENSG00000130948HSD17B33293BindingDB
TAR_EXP_000723ENSG00000096384HSP90AB13326BindingDB, ChEMBL, NPASS
TAR_EXP_000746ENSG00000119912IDE3416BindingDB, ChEMBL, NPASS
TAR_EXP_000747ENSG00000138413IDH13417ChEMBL, NPASS
TAR_EXP_000752ENSG00000142192APP351BindingDB, ChEMBL, NPASS
TAR_EXP_000770ENSG00000171105INSR3643BindingDB, ChEMBL, NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245BindingDB, ChEMBL, NPASS
TAR_EXP_000830ENSG00000105486LIG13978BindingDB, ChEMBL, NPASS
TAR_EXP_000846ENSG00000100299ARSA410NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_000860ENSG00000152601MBNL14154ChEMBL, NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000881ENSG00000087085ACHE43BindingDB, ChEMBL, NPASS
TAR_EXP_000894ENSG00000103152MPG4350ChEMBL, NPASS
TAR_EXP_000898ENSG00000103222ABCC14363ChEMBL, NPASS
TAR_EXP_000899ENSG00000284810CTRB2440387ChEMBL, NPASS
TAR_EXP_000920ENSG00000065534MYLK4638BindingDB, ChEMBL, NPASS
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000961ENSG00000115488NEU24759BindingDB, NPASS
TAR_EXP_000626ENSG00000178623GPR352859BindingDB, ChEMBL, NPASS
TAR_EXP_000612ENSG00000127955GNAI12770NPASS
TAR_EXP_000359ENSG00000196361ELAVL31995ChEMBL, NPASS
TAR_EXP_000360ENSG00000262156APOBEC3A200315BindingDB, NPASS
TAR_EXP_001913ENSG00000004468CD38952BindingDB, ChEMBL, NPASS
TAR_EXP_000428ENSG00000165140FBP12203ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237ChEMBL, NPASS
TAR_EXP_000456ENSG00000085662AKR1B1231ChEMBL, NPASS
TAR_EXP_000462ENSG00000122025FLT32322ChEMBL, NPASS
TAR_EXP_000491ENSG00000186318BACE123621BindingDB, ChEMBL, NPASS
TAR_EXP_000499ENSG00000108839ALOX12239NPASS
TAR_EXP_000503ENSG00000161905ALOX15246ChEMBL, NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247NPASS
TAR_EXP_000505ENSG00000198793MTOR2475NPASS
TAR_EXP_000506ENSG00000163295ALPI248BindingDB, NPASS
TAR_EXP_000507ENSG00000162551ALPL249BindingDB, ChEMBL, NPASS
TAR_EXP_000510ENSG00000163286ALPG251BindingDB, ChEMBL, NPASS
TAR_EXP_000516ENSG00000151151IPMK253430ChEMBL, NPASS
TAR_EXP_000559ENSG00000185513L3MBTL126013ChEMBL, NPASS
TAR_EXP_000567ENSG00000177628GBA12629NPASS
TAR_EXP_000581ENSG00000070388FGF2227006ChEMBL, NPASS
TAR_EXP_000603ENSG00000124767GLO12739ChEMBL, NPASS
TAR_EXP_000608ENSG00000115419GLS2744ChEMBL, NPASS
TAR_EXP_000609ENSG00000237763AMY1A276ChEMBL
TAR_EXP_000611ENSG00000174876AMY1B277BindingDB
TAR_EXP_000619ENSG00000254598CSNK2A3283106ChEMBL, NPASS
TAR_EXP_000324ENSG00000184845DRD11812NPASS
TAR_EXP_001056ENSG00000065989PDE4A5141ChEMBL
TAR_EXP_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_001373ENSG00000239713APOBEC3G60489BindingDB, ChEMBL, NPASS
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_001485ENSG00000197299BLM641ChEMBL, NPASS
TAR_EXP_001509ENSG00000163581SLC2A26514ChEMBL, NPASS
TAR_EXP_001545ENSG00000130413STK3365975BindingDB
TAR_EXP_001551ENSG00000145335SNCA6622ChEMBL, NPASS
TAR_EXP_001558ENSG00000157764BRAF673ChEMBL, NPASS
TAR_EXP_001584ENSG00000165025SYK6850BindingDB, ChEMBL, NPASS
TAR_EXP_001607ENSG00000090534THPO7066ChEMBL, NPASS
TAR_EXP_001618ENSG00000198900TOP17150ChEMBL, NPASS
TAR_EXP_001619ENSG00000131747TOP2A7153ChEMBL, NPASS
TAR_EXP_001620ENSG00000077097TOP2B7155ChEMBL, NPASS
TAR_EXP_001628ENSG00000072315TRPC57224ChEMBL, NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_001665ENSG00000111424VDR7421NPASS
TAR_EXP_001676ENSG00000165392WRN7486ChEMBL, NPASS
TAR_EXP_001678ENSG00000158125XDH7498BindingDB, ChEMBL, NPASS
TAR_EXP_001759ENSG00000138794CASP6839ChEMBL, NPASS
TAR_EXP_001764ENSG00000165806CASP7840ChEMBL, NPASS
TAR_EXP_001810ENSG00000067955CBFB865NPASS
TAR_EXP_001820ENSG00000160200CBS875ChEMBL, NPASS
TAR_EXP_001868ENSG00000036672USP29099NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682ChEMBL, NPASS
TAR_EXP_001371ENSG00000135828RNASEL6041BindingDB, ChEMBL
TAR_EXP_001057ENSG00000184588PDE4B5142ChEMBL
TAR_EXP_001368ENSG00000159788RGS126002NPASS
TAR_EXP_001360ENSG00000004700RECQL5965ChEMBL, NPASS
TAR_EXP_001060ENSG00000105650PDE4C5143ChEMBL, NPASS
TAR_EXP_001061ENSG00000113448PDE4D5144ChEMBL
TAR_EXP_001062ENSG00000068745IP6K251447ChEMBL, NPASS
TAR_EXP_001073ENSG00000077463SIRT651548ChEMBL
TAR_EXP_001080ENSG00000152256PDK15163ChEMBL, NPASS
TAR_EXP_001117ENSG00000121879PIK3CA5290ChEMBL
TAR_EXP_001119ENSG00000137193PIM15292ChEMBL, NPASS
TAR_EXP_001121ENSG00000105851PIK3CG5294BindingDB, ChEMBL, NPASS
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_001128ENSG00000067225PKM5315ChEMBL
TAR_EXP_001139ENSG00000166851PLK15347ChEMBL, NPASS
TAR_EXP_001141ENSG00000109099PMP225376NPASS
TAR_EXP_001145ENSG00000175535PNLIP5406BindingDB, ChEMBL
TAR_EXP_001148ENSG00000172115CYCS54205ChEMBL, NPASS
TAR_EXP_001150ENSG00000070501POLB5423ChEMBL, NPASS
TAR_EXP_001151ENSG00000170734POLH5429ChEMBL, NPASS
TAR_EXP_001173ENSG00000196199MPHOSPH854737ChEMBL, NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001238ENSG00000109339MAPK105602BindingDB
TAR_EXP_001273ENSG00000100804PSMB55693BindingDB, ChEMBL, NPASS
TAR_EXP_001299ENSG00000073756PTGS25743ChEMBL, NPASS
TAR_EXP_001343ENSG00000114200BCHE590BindingDB, ChEMBL, NPASS
TAR_EXP_001348ENSG00000130234ACE259272BindingDB, ChEMBL
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_000322ENSG00000197635DPP41803ChEMBL, NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216ChEMBL, NPASS
TAR_EXP_000290ENSG00000196730DAPK11612BindingDB, ChEMBL, NPASS
TAR_EXP_000231ENSG00000101266CSNK2A11457ChEMBL, NPASS
TAR_EXP_000222ENSG00000112062MAPK141432BindingDB
TAR_EXP_000182ENSG00000023839ABCC21244ChEMBL, NPASS
TAR_EXP_000166ENSG00000163297ANTXR2118429NPASS
TAR_EXP_000311ENSG00000102967DHODH1723ChEMBL, NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000232ENSG00000070770CSNK2A21459ChEMBL, NPASS
TAR_EXP_000019APOBEC3A_B100913187ChEMBL
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951ChEMBL, NPASS
TAR_EXP_000102ENSG00000091428RAPGEF411069ChEMBL, NPASS
TAR_EXP_000111ENSG00000164985PSIP111168BindingDB
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000132ENSG00000137491SLCO2B111309ChEMBL
TAR_EXP_000053ENSG00000079337RAPGEF310411ChEMBL, NPASS
TAR_EXP_000234ENSG00000230700CSNK2B1460ChEMBL, NPASS
TAR_EXP_001885ENSG00000178999AURKB9212BindingDB
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL, NPASS
TAR_EXP_000264ENSG00000138061CYP1B11545BindingDB, ChEMBL, NPASS
TAR_EXP_000263ENSG00000140505CYP1A21544ChEMBL, NPASS
TAR_EXP_000285ENSG00000137869CYP19A11588BindingDB, ChEMBL, NPASS
TAR_EXP_000262ENSG00000140465CYP1A11543BindingDB, ChEMBL, NPASS
TAR_EXP_000241ENSG00000116761CTH1491ChEMBL
TAR_EXP_000245ENSG00000285346CTRB11504ChEMBL, NPASS
TAR_EXP_000276ENSG00000272532CYP2D61565NPASS
TAR_EXP_000280ENSG00000160868CYP3A41576NPASS
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL, NPASS
TAR_EXP_000246ENSG00000141086CTRL1506ChEMBL, NPASS