Gallic acid



Compound IDCDAMM00043
Common nameGallic acid
IUPAC name3,4,5-trihydroxybenzoic acid
Molecular formulaC7H6O5

Experimental data

Retention time11.87
Adduct[M+H]+
Actual mz171.028
Theoretical mz171.029
Error4.67
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3846

Identifiers and class information

Inchi keyLNTHITQWFMADLM-UHFFFAOYSA-N
SmilesC1=C(C=C(C(=C1O)O)O)C(=O)O
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)170.121
Computed dipole moment(dipole)5.578
Total solvent accessible surface area (SASA)343.317
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)253.941
Pie component of the SASA (PISA)89.375
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)527.507
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)4.25
Free energy of solvation of dipole (dip^2/V)0.0589762
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0247585
Globularity descriptor (glob)0.91965
Predicted polarizability in cubic angstroms (QPpolrz)13.242
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.499
Predicted octanol/gas partition coefficient (QPlogPoct)13.248
Predicted water/gas partition coefficient (QPlogPw)12.043
Predicted octanol/water partition coefficient (QPlogPo/w)-0.572
Predicted aqueous solubility (QPlogS)-0.715
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.476
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.451
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9.803
Predicted brain/blood partition coefficient (QPlogBB)-1.679
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.243
Predicted skin permeability, log Kp (QPlogKp)-5.501
PM3 calculated ionization potential (IP(ev))9.334
PM3 calculated electron affinity (EA(eV))0.665
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.984
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)41.342
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)115.426
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P00915CA1Carbonic anhydrase IT13201SEA
P02766TTRTransthyretinT86462SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P07195LDHBL-lactate dehydrogenase B chainT88057SEA
P05121SERPINE1Plasminogen activator inhibitor-1T15556SEA
Q9HC97GPR35G-protein coupled receptor 35T56143SEA
P11387TOP1DNA topoisomerase IT09826SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
P16581SELESelectin ET72835SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q99895CTRCChymotrypsin CT10118SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P17936IGFBP3Insulin-like growth factor binding protein 3T33455SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
P13631RARGRetinoic acid receptor gammaT82146SEA
P10826RARBRetinoic acid receptor betaT61657SEA
P22736NR4A1Nuclear receptor subfamily 4 group A member 1T41119SEA
P24593IGFBP5Insulin-like growth factor binding protein 5T17008SEA
P24592IGFBP6Insulin-like growth factor binding protein 6T61800SEA
P18065IGFBP2Insulin-like growth factor binding protein 2T64268SEA
P08833IGFBP1Insulin-like growth factor binding protein 1T15048SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
P13674P4HA1Prolyl 4-hydroxylasesubunit alpha-1T61729SEA
O35273SMAD3Mothers against decapentaplegic homolog 3T35445SEA
Q99417MYCBPMYCBP messenger RNAT37298SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T72835DI0012Acute myeloid leukaemia[ICD-11: 2A60]P16581SELE
T72835DI0037Asthma[ICD-11: CA23]P16581SELE
T72835DI0039Atopic eczema[ICD-11: EA80]P16581SELE
T72835DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P16581SELE
T72835DI0088Circulatory system disease[ICD-11: BE2Z]P16581SELE
T72835DI0190Hypertension[ICD-11: BA00-BA04]P16581SELE
T72835DI0351Psoriasis[ICD-11: EA90]P16581SELE
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T60526DI0037Asthma[ICD-11: CA23]P14151SELL
T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
T33455DI0115Dementia[ICD-11: 6D80-6D8Z]P17936IGFBP3
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
T82146DI0005Acne vulgaris[ICD-11: ED80]P13631RARG
T82146DI0012Acute myeloid leukaemia[ICD-11: 2A60]P13631RARG
T82146DI0225Kaposi sarcoma[ICD-11: 2B57]P13631RARG
T82146DI0277Muscle calcification/ossification[ICD-11: FB31]P13631RARG
T82146DI0351Psoriasis[ICD-11: EA90]P13631RARG
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
T61729DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P13674P4HA1
T61729DI0413Transplant rejection[ICD-11: NE84]P13674P4HA1
T35445DI0226Kidney fibrosis[ICD-11: GC01]O35273SMAD3
T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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