Traumatin



Compound IDCDAMM01904
Common nameTraumatin
IUPAC name12-oxododec-10-enoic acid
Molecular formulaC12H20O3

Experimental data

Retention time0.49
Adduct[M+K]+
Actual mz251.103
Theoretical mz251.104
Error3.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.757

Identifiers and class information

Inchi keyINMKWUNQKOWGEZ-VQHVLOKHSA-N
SmilesO=CC=CCCCCCCCCC(=O)O
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)10
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)212.288
Computed dipole moment(dipole)8.172
Total solvent accessible surface area (SASA)540.447
Hydrophobic component of SASA (FOSA)340.073
Hydrophilic component of SASA (FISA)180.937
Pie component of the SASA (PISA)19.436
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)879.942
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0758847
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0074013
Globularity descriptor (glob)0.821703
Predicted polarizability in cubic angstroms (QPpolrz)22.826
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.852
Predicted octanol/gas partition coefficient (QPlogPoct)11.444
Predicted water/gas partition coefficient (QPlogPw)5.581
Predicted octanol/water partition coefficient (QPlogPo/w)2.402
Predicted aqueous solubility (QPlogS)-3.074
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.982
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.702
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)48.269
Predicted brain/blood partition coefficient (QPlogBB)-1.826
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)23.768
Predicted skin permeability, log Kp (QPlogKp)-3.826
PM3 calculated ionization potential (IP(ev))10.568
PM3 calculated electron affinity (EA(eV))0.326
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.347
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)71.147
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)88.233
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

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
O75164KDM4ALysine-specific demethylase 4AT18904SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q07075ENPEPAminopeptidase AT31956SEA
P15090FABP4Fatty acid binding protein adipocyteT07217SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
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
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
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
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
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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