IMPPAT Phytochemical information: 
Ellagic acid
Ellagic acid
Summary

SMILES: Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
InChI: InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
DeepSMILES: Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O
Scaffold Graph/Node/Bond level: O=c1oc2cccc3c(=O)oc4cccc1c4c23
Scaffold Graph/Node level: OC1OC2CCCC3C(O)OC4CCCC1C4C23
Scaffold Graph level: CC1CC2CCCC3C(C)CC4CCCC1C4C23
Functional groups: cO; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Tannins
ClassyFire Subclass: Hydrolyzable tannins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Gallotannins
Synonymous chemical names:
ellagic, Ellagic acid, ellagic acid, ellagic-acid, elagic acid, polyphenolic lignoid
External chemical identifiers:
CID:CID_5281855; ChEMBL:CHEMBL6246; ChEBI:CHEBI:4775; ZINC:ZINC000003872446; FDASRS:19YRN3ZS9P; SureChEMBL:SCHEMBL20429; MolPort-000-861-050
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ellagic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 302.19
Log P RDKit 1.31
Topological polar surface area (Å2) RDKit 141.34
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 22
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 14
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
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 2
Number of aromatic rings RDKit 4
Total number of rings RDKit 4
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 4
Ellagic acid
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 0.216285
Ellagic acid
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 -7.36
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Ellagic acid
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_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_001201ENSG00000165059PRKACG5568ChEMBL, NPASS
TAR_EXP_001078ENSG00000113721PDGFRB5159BindingDB, ChEMBL, NPASS
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_001150ENSG00000070501POLB5423ChEMBL, NPASS
TAR_EXP_001139ENSG00000166851PLK15347BindingDB, ChEMBL, NPASS
TAR_EXP_001200ENSG00000142875PRKACB5567ChEMBL
TAR_EXP_001198ENSG00000288516PRKACA5566BindingDB, ChEMBL
TAR_EXP_001151ENSG00000170734POLH5429BindingDB, ChEMBL, NPASS
TAR_EXP_001127ENSG00000262785PKLR5313ChEMBL
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_000881ENSG00000087085ACHE43BindingDB
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000984ENSG00000181163NPM14869ChEMBL, NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780NPASS
TAR_EXP_000947ENSG00000149311ATM472NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000464ENSG00000037280FLT42324BindingDB, ChEMBL, NPASS
TAR_EXP_000876ENSG00000276701MIF4282BindingDB, ChEMBL, NPASS
TAR_EXP_000874ENSG00000105976MET4233BindingDB, ChEMBL, NPASS
TAR_EXP_000864ENSG00000143384MCL14170BindingDB, ChEMBL, NPASS
TAR_EXP_000991ENSG00000135318NT5E4907ChEMBL, NPASS
TAR_EXP_001221ENSG00000168065SLC22A1155867ChEMBL, NPASS
TAR_EXP_001301ENSG00000169398PTK25747BindingDB, ChEMBL, NPASS
TAR_EXP_000860ENSG00000152601MBNL14154NPASS
TAR_EXP_001685ENSG00000164879CA3761BindingDB, ChEMBL, NPASS
TAR_EXP_001686ENSG00000167434CA4762BindingDB, ChEMBL, NPASS
TAR_EXP_001687ENSG00000174990CA5A763BindingDB, ChEMBL, NPASS
TAR_EXP_001688ENSG00000131686CA6765ChEMBL, NPASS
TAR_EXP_001689ENSG00000168748CA7766BindingDB, ChEMBL, NPASS
TAR_EXP_001690ENSG00000107159CA9768BindingDB, ChEMBL, NPASS
TAR_EXP_001691ENSG00000074410CA12771BindingDB, ChEMBL, NPASS
TAR_EXP_001805ENSG00000159216RUNX1861ChEMBL
TAR_EXP_001810ENSG00000067955CBFB865ChEMBL, NPASS
TAR_EXP_001841ENSG00000176170SPHK18877ChEMBL
TAR_EXP_001843ENSG00000145386CCNA2890ChEMBL
TAR_EXP_001844ENSG00000133101CCNA18900ChEMBL, NPASS
TAR_EXP_001868ENSG00000036672USP29099ChEMBL, NPASS
TAR_EXP_001885ENSG00000178999AURKB9212BindingDB, ChEMBL, NPASS
TAR_EXP_001898ENSG00000197901SLC22A69356BindingDB, ChEMBL, NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682ChEMBL, NPASS
TAR_EXP_001934ENSG00000074590NUAK19891BindingDB, ChEMBL, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB, ChEMBL, NPASS
TAR_EXP_001230ENSG00000100030MAPK15594ChEMBL, NPASS
TAR_EXP_001683ENSG00000133742CA1759BindingDB, ChEMBL, NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_001306ENSG00000196396PTPN15770BindingDB
TAR_EXP_001313ENSG00000007047MARK457787ChEMBL
TAR_EXP_001356ENSG00000110092CCND1595ChEMBL, NPASS
TAR_EXP_001360ENSG00000004700RECQL5965ChEMBL, NPASS
TAR_EXP_001363ENSG00000165731RET5979BindingDB, ChEMBL, NPASS
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_001485ENSG00000197299BLM641ChEMBL, NPASS
TAR_EXP_001554ENSG00000291971SRC6714ChEMBL, NPASS
TAR_EXP_001558ENSG00000157764BRAF673BindingDB, ChEMBL, NPASS
TAR_EXP_001574ENSG00000087586AURKA6790BindingDB, ChEMBL, NPASS
TAR_EXP_001598ENSG00000120156TEK7010BindingDB, ChEMBL, NPASS
TAR_EXP_001609ENSG00000151090THRB7068NPASS
TAR_EXP_001620ENSG00000077097TOP2B7155ChEMBL, NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_001632ENSG00000116918TSNAX7257ChEMBL, NPASS
TAR_EXP_001644ENSG00000198431TXNRD17296ChEMBL
TAR_EXP_001665ENSG00000111424VDR7421ChEMBL, NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_000470ENSG00000100697DICER123405ChEMBL
TAR_EXP_000845ENSG00000166949SMAD34088BindingDB, ChEMBL, NPASS
TAR_EXP_000122ENSG00000169239CA5B11238BindingDB, ChEMBL, NPASS
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000102ENSG00000091428RAPGEF411069NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000072ENSG00000142731PLK410733BindingDB, ChEMBL, NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000058ENSG00000184470TXNRD210587ChEMBL
TAR_EXP_000150ENSG00000197763TXNRD3114112ChEMBL, NPASS
TAR_EXP_000056ENSG00000142453CARM110498ChEMBL, NPASS
TAR_EXP_000031ENSG00000135446CDK41019BindingDB, ChEMBL
TAR_EXP_000027ENSG00000123374CDK21017BindingDB, ChEMBL
TAR_EXP_000503ENSG00000161905ALOX15246NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247NPASS
TAR_EXP_000519ENSG00000171298GAA2548NPASS
TAR_EXP_000548ENSG00000143641GALNT22590ChEMBL, NPASS
TAR_EXP_000556ENSG00000111640GAPDH2597NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL, NPASS
TAR_EXP_000053ENSG00000079337RAPGEF310411NPASS
TAR_EXP_000198ENSG00000107968MAP3K81326BindingDB, ChEMBL, NPASS
TAR_EXP_000231ENSG00000101266CSNK2A11457BindingDB, ChEMBL, NPASS
TAR_EXP_000232ENSG00000070770CSNK2A21459ChEMBL, NPASS
TAR_EXP_000491ENSG00000186318BACE123621BindingDB, ChEMBL, NPASS
TAR_EXP_000492ENSG00000118298CA1423632BindingDB, ChEMBL, NPASS
TAR_EXP_000462ENSG00000122025FLT32322ChEMBL, NPASS
TAR_EXP_000458ENSG00000168397ATG4B23192BindingDB, ChEMBL, NPASS
TAR_EXP_000456ENSG00000085662AKR1B1231ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237ChEMBL, NPASS
TAR_EXP_000390ENSG00000142208AKT1207ChEMBL, NPASS
TAR_EXP_000387ENSG00000141736ERBB22064ChEMBL, NPASS
TAR_EXP_000385ENSG00000120915EPHX22053ChEMBL, NPASS
TAR_EXP_000382ENSG00000196411EPHB42050BindingDB, ChEMBL, NPASS
TAR_EXP_000359ENSG00000196361ELAVL31995ChEMBL, NPASS
TAR_EXP_000356ENSG00000114867EIF4G11981BindingDB
TAR_EXP_000348ENSG00000146648EGFR1956BindingDB, ChEMBL, NPASS
TAR_EXP_000331ENSG00000157540DYRK1A1859BindingDB, ChEMBL, NPASS
TAR_EXP_000329ENSG00000108861DUSP31845BindingDB, NPASS
TAR_EXP_000295ENSG00000159640ACE1636BindingDB, NPASS
TAR_EXP_000273ENSG00000138109CYP2C91559NPASS
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL, NPASS
TAR_EXP_000234ENSG00000230700CSNK2B1460ChEMBL
TAR_EXP_000572ENSG00000108773KAT2A2648NPASS
TAR_EXP_000608ENSG00000115419GLS2744ChEMBL, NPASS
TAR_EXP_000498ENSG00000171094ALK238BindingDB, ChEMBL
TAR_EXP_000715ENSG00000044574HSPA53309NPASS
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL, NPASS
TAR_EXP_000679ENSG00000244734HBB3043ChEMBL, NPASS
TAR_EXP_000701ENSG00000164120HPGD3248ChEMBL, NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000626ENSG00000178623GPR352859BindingDB, ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328ChEMBL, NPASS
TAR_EXP_000714ENSG00000234475HSPA1A3303BindingDB, ChEMBL, NPASS
TAR_EXP_000660ENSG00000082701GSK3B2932BindingDB, ChEMBL, NPASS
TAR_EXP_000664ENSG00000084207GSTP12950ChEMBL, NPASS
TAR_EXP_000718ENSG00000109971HSPA83312BindingDB, ChEMBL, NPASS
TAR_EXP_000750ENSG00000140443IGF1R3480BindingDB, ChEMBL, NPASS
TAR_EXP_000752ENSG00000142192APP351BindingDB, ChEMBL, NPASS
TAR_EXP_000755ENSG00000104365IKBKB3551BindingDB, ChEMBL, NPASS
TAR_EXP_000770ENSG00000171105INSR3643BindingDB, ChEMBL, NPASS
TAR_EXP_000804ENSG00000185015CA13377677ChEMBL, NPASS
TAR_EXP_000810ENSG00000128052KDR3791BindingDB, ChEMBL, NPASS
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_000661ENSG00000104687GSR2936ChEMBL, NPASS