4-Hydroxynonenal



Compound IDCDAMM02078
Common name4-Hydroxynonenal
IUPAC name4-hydroxynon-2-enal
Molecular formulaC9H16O2

Experimental data

Retention time7.49
Adduct[M+Na]+
Actual mz179.104
Theoretical mz179.104
Error0.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3786

Identifiers and class information

Inchi keyJVJFIQYAHPMBBX-FNORWQNLNA-N
SmilesO=CC=CC(O)CCCCC
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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)156.224
Computed dipole moment(dipole)4.105
Total solvent accessible surface area (SASA)440.623
Hydrophobic component of SASA (FOSA)300.692
Hydrophilic component of SASA (FISA)123.654
Pie component of the SASA (PISA)16.277
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)695.537
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.7
Free energy of solvation of dipole (dip^2/V)0.0242314
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0083972
Globularity descriptor (glob)0.86161
Predicted polarizability in cubic angstroms (QPpolrz)17.342
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.691
Predicted octanol/gas partition coefficient (QPlogPoct)8.562
Predicted water/gas partition coefficient (QPlogPw)5.296
Predicted octanol/water partition coefficient (QPlogPo/w)1.267
Predicted aqueous solubility (QPlogS)-1.928
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.05
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.849
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)665.711
Predicted brain/blood partition coefficient (QPlogBB)-0.969
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)318.671
Predicted skin permeability, log Kp (QPlogKp)-3.069
PM3 calculated ionization potential (IP(ev))10.808
PM3 calculated electron affinity (EA(eV))0.503
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.47
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)84.894
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)59.575
Number of nitrogen and oxygen atoms (#NandO)2
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
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
P35408PTGER4Prostanoid EP4 receptorT18876SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P43088PTGFRProstanoid FP receptorT75797SEA
P43119PTGIRProstanoid IP receptorT99954SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P40394ADH7Alcohol dehydrogenase class IVT09770SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
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
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
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
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
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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