13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid



Compound IDCDAMM01979
Common name13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
IUPAC name13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Molecular formulaC19H34O5

Experimental data

Retention time0.58
Adduct[M+H]+
Actual mz343.249
Theoretical mz343.248
Error1.24
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0017

Identifiers and class information

Inchi keyVFSWPXFUIZSPGW-CCEZHUSRNA-N
SmilesO=C(O)CCCCCCCC(OC)C(=O)C=CC(O)CCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)17
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)342.475
Computed dipole moment(dipole)11.29
Total solvent accessible surface area (SASA)781.613
Hydrophobic component of SASA (FOSA)593.02
Hydrophilic component of SASA (FISA)177.462
Pie component of the SASA (PISA)11.131
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1334.33
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)7.4
Free energy of solvation of dipole (dip^2/V)0.0955307
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0133892
Globularity descriptor (glob)0.749921
Predicted polarizability in cubic angstroms (QPpolrz)36.437
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.682
Predicted octanol/gas partition coefficient (QPlogPoct)19.286
Predicted water/gas partition coefficient (QPlogPw)9.351
Predicted octanol/water partition coefficient (QPlogPo/w)3.691
Predicted aqueous solubility (QPlogS)-4.922
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.251
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.824
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)52.074
Predicted brain/blood partition coefficient (QPlogBB)-2.565
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)25.799
Predicted skin permeability, log Kp (QPlogKp)-3.119
PM3 calculated ionization potential (IP(ev))10.357
PM3 calculated electron affinity (EA(eV))0.448
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.16
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)79.282
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)102.964
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)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q07075ENPEPAminopeptidase AT31956SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P35408PTGER4Prostanoid EP4 receptorT18876SEA
P43115PTGER3Prostanoid EP3 receptorT85467SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P43088PTGFRProstanoid FP receptorT75797SEA
P43119PTGIRProstanoid IP receptorT99954SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
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
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
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
T99954DI0003Abortion[ICD-11: JA00]P43119PTGIR
T99954DI0102Coronary atherosclerosis[ICD-11: BA52]P43119PTGIR
T99954DI0356Pulmonary hypertension[ICD-11: BB01]P43119PTGIR
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
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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