11-Dehydro-thromboxane B2



Compound IDCDAMM00168
Common name11-Dehydro-thromboxane B2
IUPAC name(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
Molecular formulaC20H32O6

Experimental data

Retention time58.48
Adduct[M+Na]+
Actual mz391.21
Theoretical mz391.209
Error1.78
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2816

Identifiers and class information

Inchi keyKJYIVXDPWBUJBQ-SOGWKEBJSA-N
SmilesCCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)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)14
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)368.469
Computed dipole moment(dipole)6.785
Total solvent accessible surface area (SASA)655.11
Hydrophobic component of SASA (FOSA)402.209
Hydrophilic component of SASA (FISA)229.611
Pie component of the SASA (PISA)23.29
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1217.56
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)8.4
Free energy of solvation of dipole (dip^2/V)0.037813
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0222088
Globularity descriptor (glob)0.841737
Predicted polarizability in cubic angstroms (QPpolrz)33.806
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.992
Predicted octanol/gas partition coefficient (QPlogPoct)20.322
Predicted water/gas partition coefficient (QPlogPw)12.595
Predicted octanol/water partition coefficient (QPlogPo/w)2.27
Predicted aqueous solubility (QPlogS)-2.895
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.453
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.396
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)16.676
Predicted brain/blood partition coefficient (QPlogBB)-2.441
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)7.535
Predicted skin permeability, log Kp (QPlogKp)-4.325
PM3 calculated ionization potential (IP(ev))10.402
PM3 calculated electron affinity (EA(eV))-0.154
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-0.441
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)62.111
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)128.617
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P34913EPHX2Epoxide hydrataseT35734SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P21731TBXA2RThromboxane A2 receptorT76198SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P35408PTGER4Prostanoid EP4 receptorT18876SEA
P43115PTGER3Prostanoid EP3 receptorT85467SEA
P34995PTGER1Prostanoid EP1 receptorT15497SEA
Q13258PTGDRProstanoid DP receptorT68782SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P43088PTGFRProstanoid FP receptorT75797SEA
P43119PTGIRProstanoid IP receptorT99954SEA
P40189IL6STInterleukin-6 receptor subunit betaT93440SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
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
T15497DI0405Thrombosis[ICD-11: DB61-GB90]P34995PTGER1
T68782DI0102Coronary atherosclerosis[ICD-11: BA52]Q13258PTGDR
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
T93440DI0366Rheumatoid arthritis[ICD-11: FA20]P40189IL6ST
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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