9(10)-EpODE



Compound IDCDAMM00111
Common name9(10)-EpODE
IUPAC name8-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoic acid
Molecular formulaC18H30O3

Experimental data

Retention time56.77
Adduct[M+H]+
Actual mz295.227
Theoretical mz295.227
Error1.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9736

Identifiers and class information

Inchi keyJTEGNNHWOIJBJZ-ZJSQCTGTNA-N
SmilesCCC=CCC=CCC1C(O1)CCCCCCCC(=O)O
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)13
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)294.433
Computed dipole moment(dipole)4.568
Total solvent accessible surface area (SASA)645.184
Hydrophobic component of SASA (FOSA)504.828
Hydrophilic component of SASA (FISA)108.394
Pie component of the SASA (PISA)31.962
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1141.33
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0182855
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0061998
Globularity descriptor (glob)0.818631
Predicted polarizability in cubic angstroms (QPpolrz)31.48
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.028
Predicted octanol/gas partition coefficient (QPlogPoct)13.288
Predicted water/gas partition coefficient (QPlogPw)4.763
Predicted octanol/water partition coefficient (QPlogPo/w)4.571
Predicted aqueous solubility (QPlogS)-4.451
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.468
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.812
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)235.287
Predicted brain/blood partition coefficient (QPlogBB)-1.298
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)131.692
Predicted skin permeability, log Kp (QPlogKp)-2.156
PM3 calculated ionization potential (IP(ev))9.986
PM3 calculated electron affinity (EA(eV))-0.675
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.232
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)96.158
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)64.158
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
O75899GABBR2GABA-B receptorT42446SEA
P48066SLC6A11GABA transporter 3T38200SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P21731TBXA2RThromboxane A2 receptorT76198SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
P35408PTGER4Prostanoid EP4 receptorT18876SEA
P43115PTGER3Prostanoid EP3 receptorT85467SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P43088PTGFRProstanoid FP receptorT75797SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9UN88GABRQGABA(A) receptor thetaT15161SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

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
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
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
T38529DI0003Abortion[ICD-11: JA00]P43116PTGER2
T38529DI0102Coronary atherosclerosis[ICD-11: BA52]P43116PTGER2
T38529DI0121Diabetic foot ulcer[ICD-11: BD54]P43116PTGER2
T38529DI0166Glaucoma[ICD-11: 9C61]P43116PTGER2
T38529DI0356Pulmonary hypertension[ICD-11: BB01]P43116PTGER2
T38529DI0378Sexual dysfunction[ICD-11: HA00-HA01]P43116PTGER2
T38529DI0413Transplant rejection[ICD-11: NE84]P43116PTGER2
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
T18876DI0037Asthma[ICD-11: CA23]P35408PTGER4
T18876DI0175Heart failure[ICD-11: BD10-BD1Z]P35408PTGER4
T18876DI0264Migraine[ICD-11: 8A80]P35408PTGER4
T18876DI0303Non-small-cell lung cancer[ICD-11: 2C25]P35408PTGER4
T18876DI0324Pain[ICD-11: MG30-MG3Z]P35408PTGER4
T18876DI0360Rectum cancer[ICD-11: 2B92]P35408PTGER4
T18876DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35408PTGER4
T18876DI0414Transplanted organ/tissue[ICD-11: QB63]P35408PTGER4
T85467DI0166Glaucoma[ICD-11: 9C61]P43115PTGER3
T85467DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43115PTGER3
T85467DI0414Transplanted organ/tissue[ICD-11: QB63]P43115PTGER3
T75797DI0003Abortion[ICD-11: JA00]P43088PTGFR
T75797DI0102Coronary atherosclerosis[ICD-11: BA52]P43088PTGFR
T75797DI0166Glaucoma[ICD-11: 9C61]P43088PTGFR
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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