Suberic acid



Compound IDCDAMM02332
Common nameSuberic acid
IUPAC nameoctanedioic acid
Molecular formulaC8H14O4

Experimental data

Retention time9.58
Adduct[M+H]+
Actual mz175.097
Theoretical mz175.096
Error2.99
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3134

Identifiers and class information

Inchi keyTYFQFVWCELRYAO-UHFFFAOYSA-N
SmilesO=C(O)CCCCCCC(=O)O
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)7
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)174.196
Computed dipole moment(dipole)0.385
Total solvent accessible surface area (SASA)427.283
Hydrophobic component of SASA (FOSA)210.49
Hydrophilic component of SASA (FISA)216.793
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)672.308
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0002204
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0132391
Globularity descriptor (glob)0.868617
Predicted polarizability in cubic angstroms (QPpolrz)16.257
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.262
Predicted octanol/gas partition coefficient (QPlogPoct)9.921
Predicted water/gas partition coefficient (QPlogPw)7.547
Predicted octanol/water partition coefficient (QPlogPo/w)1.135
Predicted aqueous solubility (QPlogS)-1.6
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.302
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.043
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5.588
Predicted brain/blood partition coefficient (QPlogBB)-1.774
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.939
Predicted skin permeability, log Kp (QPlogKp)-4.843
PM3 calculated ionization potential (IP(ev))10.995
PM3 calculated electron affinity (EA(eV))-0.954
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.915
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)46.967
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)102.17
Number of nitrogen and oxygen atoms (#NandO)4
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
P24046GABRR1GABA receptor rho-1 subunitT99665SEA
O75899GABBR2GABA-B receptorT42446SEA
P48066SLC6A11GABA transporter 3T38200SEA
O75899GABBR2GABA-B receptorT42446SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P34913EPHX2Epoxide hydrataseT35734SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
O75164KDM4ALysine-specific demethylase 4AT18904SEA
Q07075ENPEPAminopeptidase AT31956SEA
P15090FABP4Fatty acid binding protein adipocyteT07217SEA
Q01469FABP5Fatty acid binding protein epidermalT21507SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q6QHF9PAOXPolyamine oxidaseT88699SEA
P21731TBXA2RThromboxane A2 receptorT76198SEA
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
P00390GSRGlutathione reductaseT30803SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
P23109AMPD1AMP deaminase 1T84553SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q99873PRMT1Protein-arginine N-methyltransferase 1T16808SEA
P23109AMPD1AMP deaminase 1T84553SEA
Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
Q96DB2HDAC11Histone deacetylase 11T97903SEA
Q969S8HDAC10Histone deacetylase 10T94324SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
Q9UN88GABRQGABA(A) receptor thetaT15161SEA
P78329CYP4F2Cytochrome P450 4fT82604SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
T16808DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q99873PRMT1
T94324DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q969S8HDAC10
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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