Folic acid



Compound IDCDAMM02491
Common nameFolic acid
IUPAC name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular formulaC19H19N7O6

Experimental data

Retention time15.43
Adduct[M+H]+
Actual mz442.146
Theoretical mz442.147
Error2.89
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9586

Identifiers and class information

Inchi keyOVBPIULPVIDEAO-LBPRGKRZSA-N
SmilesO=C1N=C(N)NC2=NC=C(N=C12)CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)6
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)2
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)10
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)441.402
Computed dipole moment(dipole)20.888
Total solvent accessible surface area (SASA)759.487
Hydrophobic component of SASA (FOSA)105.693
Hydrophilic component of SASA (FISA)445.714
Pie component of the SASA (PISA)208.08
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1310.56
Number of hydrogen bond donors (donorHB)6.25
Number of hydrogen bond acceptors (accptHB)12.75
Free energy of solvation of dipole (dip^2/V)0.332921
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0419691
Globularity descriptor (glob)0.762574
Predicted polarizability in cubic angstroms (QPpolrz)41.861
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.619
Predicted octanol/gas partition coefficient (QPlogPoct)35.451
Predicted water/gas partition coefficient (QPlogPw)25.501
Predicted octanol/water partition coefficient (QPlogPo/w)-0.361
Predicted aqueous solubility (QPlogS)-3.991
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.976
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.751
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.038
Predicted brain/blood partition coefficient (QPlogBB)-5.149
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.013
Predicted skin permeability, log Kp (QPlogKp)-8.041
PM3 calculated ionization potential (IP(ev))8.558
PM3 calculated electron affinity (EA(eV))1.38
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-1.069
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)249.019
Number of nitrogen and oxygen atoms (#NandO)13
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction and SEA
P00918CA2Carbonic anhydrase IIT20401SEA
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
Q9UBN7HDAC6Histone deacetylase 6T22274SwissTargetPrediction
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
Q9BY41HDAC8Histone deacetylase 8T28887SwissTargetPrediction
P00338LDHAL-lactate dehydrogenase A chainT15053SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SEA
Q9H244P2RY12Purinergic receptor P2Y12 (by homology)T46937SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
P00374DHFRDihydrofolate reductaseT17345SwissTargetPrediction and SEA
P53609PGGT1BGeranylgeranyl transferase type IT76396SEA
P22102GARTGAR transformylaseT72042SwissTargetPrediction and SEA
Q99707MTRMethionine synthaseT21661SEA
P15328FOLR1Folate receptor alphaT83386SwissTargetPrediction and SEA
P14207FOLR2Folate receptor betaT82297SwissTargetPrediction and SEA
Q96NT5SLC46A1Proton-coupled folate transporterT19229SwissTargetPrediction and SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
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
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T22274DI0274Multiple myeloma[ICD-11: 2A83]Q9UBN7HDAC6
T22274DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBN7HDAC6
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T46937DI0287Myocardial infarction[ICD-11: BA41-BA43]Q9H244P2RY12
T46937DI0405Thrombosis[ICD-11: DB61-GB90]Q9H244P2RY12
T17345DI0207Indeterminate colitis[ICD-11: DD72]P00374DHFR
T17345DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00374DHFR
T17345DI0416Tuberculosis[ICD-11: 1B10-1B12]P00374DHFR
T17345DI0427Urinary tract infection[ICD-11: GC08]P00374DHFR
T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
T72042DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P22102GART
T83386DI0243Malaria[ICD-11: 1F40-1F45]P15328FOLR1
T83386DI0321Ovarian cancer[ICD-11: 2C73]P15328FOLR1
T19229DI0150Folate deficiency anaemia[ICD-11: 3A02]Q96NT5SLC46A1
T19229DI0231Leukaemia[ICD-11: 2A60-2B33]Q96NT5SLC46A1
T19229DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q96NT5SLC46A1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8

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