IMPPAT Phytochemical information: 
Tannic acid
Tannic acid
Summary

SMILES: O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI: InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
DeepSMILES: O=CcccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O)))))O[C@@H][C@@H]COC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O
Scaffold Graph/Node/Bond level: O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1
Scaffold Graph/Node level: OC(OCC1OC(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C1OC(O)C1CCCC(OC(O)C2CCCCC2)C1)C1CCCC(OC(O)C2CCCCC2)C1
Scaffold Graph level: CC(CC1CCCC(C(C)CCC2CC(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C2CC(C)C2CCCC(CC(C)C3CCCCC3)C2)C1)C1CCCCC1
Functional groups: cC(=O)OC; cO; cOC(c)=O; cC(=O)O[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Tannins
ClassyFire Subclass: Hydrolyzable tannins
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Aromatic polyketides
NP Classifier Class: Depsides
Synonymous chemical names:
tannic acid, tannic, tannin, Tannic acid, tannin (catechin), tannic-acid
External chemical identifiers:
CID:CID_16129778; ChEMBL:CHEMBL506247; ChEBI:CHEBI:81066; SureChEMBL:SCHEMBL409692; MolPort-006-116-866
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tannic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1701.21
Log P RDKit 4.84
Topological polar surface area (Å2) RDKit 777.98
Number of hydrogen bond acceptors RDKit 46
Number of hydrogen bond donors RDKit 25
Number of carbon atoms RDKit 76
Number of heavy atoms RDKit 122
Number of heteroatoms RDKit 46
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 70
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 31
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 10
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 10
Total number of rings RDKit 11
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 11
Tannic acid
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0197982
Tannic 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_000041ENSG00000147955SIGMAR110280ChEMBL
TAR_EXP_000704ENSG00000113749HRH23274ChEMBL
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000720ENSG00000106211HSPB13315NPASS
TAR_EXP_000798ENSG00000055118KCNH23757ChEMBL
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000761ENSG00000180871CXCR23579ChEMBL
TAR_EXP_000760ENSG00000163464CXCR13577ChEMBL
TAR_EXP_000752ENSG00000142192APP351ChEMBL, NPASS
TAR_EXP_000747ENSG00000138413IDH13417ChEMBL, NPASS
TAR_EXP_000738ENSG00000158748HTR63362ChEMBL
TAR_EXP_000734ENSG00000147246HTR2C3358ChEMBL
TAR_EXP_000733ENSG00000135914HTR2B3357ChEMBL
TAR_EXP_000732ENSG00000102468HTR2A3356ChEMBL
TAR_EXP_000725ENSG00000115541HSPE13336ChEMBL, NPASS
TAR_EXP_000724ENSG00000144381HSPD13329ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328ChEMBL, NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_001868ENSG00000036672USP29099ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000276ENSG00000272532CYP2D61565ChEMBL
TAR_EXP_000277ENSG00000130649CYP2E11571ChEMBL
TAR_EXP_000280ENSG00000160868CYP3A41576ChEMBL
TAR_EXP_000324ENSG00000184845DRD11812ChEMBL
TAR_EXP_000325ENSG00000149295DRD21813ChEMBL
TAR_EXP_000326ENSG00000151577DRD31814ChEMBL
TAR_EXP_000327ENSG00000069696DRD41815ChEMBL
TAR_EXP_000332ENSG00000180772AGTR2186ChEMBL
TAR_EXP_000339ENSG00000151617EDNRA1909ChEMBL
TAR_EXP_000348ENSG00000146648EGFR1956ChEMBL
TAR_EXP_000357ENSG00000277571ELANE1991ChEMBL
TAR_EXP_000387ENSG00000141736ERBB22064ChEMBL
TAR_EXP_000395ENSG00000091831ESR12099ChEMBL
TAR_EXP_000397ENSG00000140009ESR22100ChEMBL
TAR_EXP_000461ENSG00000102755FLT12321ChEMBL
TAR_EXP_000515ENSG00000010810FYN2534ChEMBL, NPASS
TAR_EXP_000559ENSG00000185513L3MBTL126013ChEMBL, NPASS
TAR_EXP_000572ENSG00000108773KAT2A2648NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000645ENSG00000113580NR3C12908ChEMBL
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL, NPASS
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL
TAR_EXP_000267ENSG00000188778ADRB3155ChEMBL
TAR_EXP_000822ENSG00000182866LCK3932ChEMBL, NPASS
TAR_EXP_000127ENSG00000168539CHRM11128ChEMBL
TAR_EXP_000130ENSG00000181072CHRM21129ChEMBL
TAR_EXP_000133ENSG00000133019CHRM31131ChEMBL
TAR_EXP_000134ENSG00000180720CHRM41132ChEMBL
TAR_EXP_000137ENSG00000184984CHRM51133ChEMBL
TAR_EXP_000166ENSG00000163297ANTXR2118429NPASS
TAR_EXP_000177ENSG00000183813CCR41233ChEMBL
TAR_EXP_000178ENSG00000160791CCR51234ChEMBL
TAR_EXP_000187ENSG00000118432CNR11268ChEMBL
TAR_EXP_000200ENSG00000163485ADORA1134ChEMBL
TAR_EXP_000081ENSG00000173198CYSLTR110800ChEMBL
TAR_EXP_000203ENSG00000128271ADORA2A135ChEMBL
TAR_EXP_000222ENSG00000112062MAPK141432ChEMBL, NPASS
TAR_EXP_000233ENSG00000171873ADRA1D146ChEMBL
TAR_EXP_000243ENSG00000150594ADRA2A150ChEMBL
TAR_EXP_000249ENSG00000274286ADRA2B151ChEMBL
TAR_EXP_000250ENSG00000100448CTSG1511ChEMBL
TAR_EXP_000255ENSG00000184160ADRA2C152ChEMBL
TAR_EXP_000258ENSG00000043591ADRB1153ChEMBL
TAR_EXP_000261ENSG00000169252ADRB2154ChEMBL
TAR_EXP_000263ENSG00000140505CYP1A21544ChEMBL, NPASS
TAR_EXP_000265ENSG00000255974CYP2A61548ChEMBL
TAR_EXP_000214ENSG00000282608ADORA3140ChEMBL
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL
TAR_EXP_001230ENSG00000100030MAPK15594ChEMBL, NPASS
TAR_EXP_000703ENSG00000196639HRH13269ChEMBL
TAR_EXP_001299ENSG00000073756PTGS25743ChEMBL
TAR_EXP_001298ENSG00000095303PTGS15742ChEMBL
TAR_EXP_001289ENSG00000169403PTAFR5724ChEMBL
TAR_EXP_001231ENSG00000102882MAPK35595ChEMBL, NPASS
TAR_EXP_000692ENSG00000113161HMGCR3156ChEMBL, NPASS
TAR_EXP_001207ENSG00000154229PRKCA5578ChEMBL
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001186ENSG00000138814PPP3CA5530ChEMBL
TAR_EXP_001181ENSG00000166148AVPR1A552ChEMBL
TAR_EXP_001003ENSG00000112038OPRM14988ChEMBL
TAR_EXP_001002ENSG00000082556OPRK14986ChEMBL
TAR_EXP_001001ENSG00000116329OPRD14985ChEMBL
TAR_EXP_000988ENSG00000185149NPY2R4887ChEMBL
TAR_EXP_000987ENSG00000164128NPY1R4886ChEMBL
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000888ENSG00000100985MMP94318ChEMBL
TAR_EXP_000883ENSG00000196611MMP14312ChEMBL
TAR_EXP_000881ENSG00000087085ACHE43ChEMBL
TAR_EXP_000880ENSG00000118058KMT2A4297ChEMBL, NPASS
TAR_EXP_001320ENSG00000262418PTPRC5788ChEMBL
TAR_EXP_000873ENSG00000133895MEN14221ChEMBL
TAR_EXP_001458ENSG00000168398BDKRB2624ChEMBL
TAR_EXP_000862ENSG00000166603MC4R4160ChEMBL
TAR_EXP_001811ENSG00000138735PDE5A8654ChEMBL, NPASS
TAR_EXP_001753ENSG00000137752CASP1834ChEMBL
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_001727ENSG00000004948CALCR799ChEMBL
TAR_EXP_001688ENSG00000131686CA6765ChEMBL, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB, ChEMBL, NPASS
TAR_EXP_001683ENSG00000133742CA1759BindingDB, ChEMBL, NPASS
TAR_EXP_001669ENSG00000114812VIPR17433ChEMBL
TAR_EXP_001642ENSG00000121807CCR2729230ChEMBL
TAR_EXP_001633ENSG00000128311TST7263ChEMBL, NPASS
TAR_EXP_001632ENSG00000116918TSNAX7257ChEMBL, NPASS
TAR_EXP_001592ENSG00000059377TBXAS16916ChEMBL, NPASS
TAR_EXP_001587ENSG00000115353TACR16869ChEMBL
TAR_EXP_001837ENSG00000163394CCKAR886ChEMBL
TAR_EXP_001585ENSG00000075073TACR26865ChEMBL
TAR_EXP_001551ENSG00000145335SNCA6622NPASS
TAR_EXP_001520ENSG00000108576SLC6A46532ChEMBL
TAR_EXP_001519ENSG00000142319SLC6A36531ChEMBL
TAR_EXP_000861ENSG00000124089MC3R4159ChEMBL
TAR_EXP_001518ENSG00000103546SLC6A26530ChEMBL
TAR_EXP_000863ENSG00000176136MC5R4161ChEMBL