1,1\'-[1,12-Dodecanediylbis(oxy)]bisbenzene



Compound IDCDAMM01996
Common name1,1\'-[1,12-Dodecanediylbis(oxy)]bisbenzene
IUPAC name12-phenoxydodecoxybenzene
Molecular formulaC24H34O2

Experimental data

Retention time23.87
Adduct[M+NH4]+
Actual mz372.291
Theoretical mz372.29
Error3.16
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6247

Identifiers and class information

Inchi keyMGDFXJZWAHCAMS-UHFFFAOYSA-N
SmilesO(C=1C=CC=CC1)CCCCCCCCCCCCOC=2C=CC=CC2
SuperclassBenzenoids
ClassPhenol ethers

Pharmacokinetic properties

Number of descriptor values(#stars)7
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)15
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)354.531
Computed dipole moment(dipole)1.095
Total solvent accessible surface area (SASA)824.151
Hydrophobic component of SASA (FOSA)406.499
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)417.652
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1400.6
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)1.5
Free energy of solvation of dipole (dip^2/V)0.0008556
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.734572
Predicted polarizability in cubic angstroms (QPpolrz)44.255
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.615
Predicted octanol/gas partition coefficient (QPlogPoct)14.409
Predicted water/gas partition coefficient (QPlogPw)2.712
Predicted octanol/water partition coefficient (QPlogPo/w)8.196
Predicted aqueous solubility (QPlogS)-11.106
Conformation-independent predicted aqueous solubility (CIQPlogS)-11.106
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.819
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)0.32
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)1.392
PM3 calculated ionization potential (IP(ev))9.12
PM3 calculated electron affinity (EA(eV))-0.311
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)1.646
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)15.335
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q9Y5N1HRH3Histamine H3 receptorT64765SEA
P22303ACHEAcetylcholinesteraseT30082SEA
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SEA
Q99720SIGMAR1Sigma opioid receptorT46360SEA
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
P21917DRD4Dopamine D4 receptorT24983SEA
P21397MAOAMonoamine oxidase AT83875SEA
P14416DRD2Dopamine D2 receptorT67162SEA
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P48449LSSLanosterol synthaseT56175SEA
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
P27338MAOBMonoamine oxidase BT83011SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P35367HRH1Histamine H1 receptorT77913SEA
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SEA
Q03181PPARDPeroxisome proliferator-activated receptor deltaT36557SEA
O14842FFAR1Free fatty acid receptor 1T25608SEA
P03372ESR1Estrogen receptor alphaT02506SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P35462DRD3Dopamine D3 receptorT02551SEA
P25100ADRA1DAlpha-1d adrenergic receptorT53381SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
O95718ESRRBEstrogen-related receptor betaT42025SEA
P06276BCHEButyrylcholinesteraseT99799SEA
Q16831UPP1Uridine phosphorylase 1 (by homology)T97388SEA
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P48039MTNR1AMelatonin receptor 1AT97613SEA
P49286MTNR1BMelatonin receptor 1BT48268SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SEA
P28074PSMB5Proteasome Macropain subunit MB1T49031SEA
P00374DHFRDihydrofolate reductaseT17345SEA
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
P62508ESRRGEstrogen-related receptor gammaT59875SEA
Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
P10826RARBRetinoic acid receptor betaT61657SEA
Q15119PDK2Pyruvate dehydrogenase kinase isoform 2T17967SEA
Q9Y271CYSLTR1Cysteinyl leukotriene receptor 1T71192SEA
Q9UJ67APAF1Caterpiller protein 1.1T08499SEA
Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
P35499SCN4ASodium channel protein type IV alpha subunitT02546SEA
P19801AOC1Diamine oxidaseT77546SEA
Q86VL8SLC47A2Multidrug and toxin extrusion protein 2T78127SEA
Q9NS75CYSLTR2Cysteinyl leukotriene receptor 2T74238SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
O75751EMTHOrganic cation transporter 3T55948SEA
Q09470KCNA1Voltage-gated potassium channel Kv1.1T85272SEA
Q96RP8KCNA7Voltage-gated potassium channel Kv1.7T84737SEA
P22459KCNA4Voltage-gated A-type potassium channelT15665SEA
P16389KCNA2Voltage-gated potassium channel Kv1.2T19492SEA
Q9C000NLRP1NLR pyrin domain containing 1T86910SEA
P28300LOXLysyl oxidaseT75152SEA
P04271S100BS100 calcium-binding protein BT87206SEA
Q9NPC1LTB4R2Leukotriene B4 receptor 2T30563SEA
P21673SAT1Solute carrier family 38 member 1T30844SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T56175DI0035Arterial occlusive disease[ICD-11: BD40]P48449LSS
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
T77913DI0105Cough[ICD-11: MD12]P35367HRH1
T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T36557DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]Q03181PPARD
T36557DI0308Obesity[ICD-11: 5B80-5B81]Q03181PPARD
T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T97388DI0292Nasopharyngitis[ICD-11: CA00]Q16831UPP1
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T17345DI0207Indeterminate colitis[ICD-11: DD72]P00374DHFR
T17345DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00374DHFR
T17345DI0416Tuberculosis[ICD-11: 1B10-1B12]P00374DHFR
T17345DI0427Urinary tract infection[ICD-11: GC08]P00374DHFR
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T17967DI0009Acute diabete complication[ICD-11: 5A2Y]Q15119PDK2
T71192DI0037Asthma[ICD-11: CA23]Q9Y271CYSLTR1
T08499DI0087Chronic pain[ICD-11: MG30]Q9UJ67APAF1
T08499DI0167Gout[ICD-11: FA25]Q9UJ67APAF1
T08499DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9UJ67APAF1
T08499DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UJ67APAF1
T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2
T02546DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]P35499SCN4A
T74238DI0037Asthma[ICD-11: CA23]Q9NS75CYSLTR2
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
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
T87206DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P04271S100B
T30563DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q9NPC1LTB4R2
T30563DI0361Renal cell carcinoma[ICD-11: 2C90]Q9NPC1LTB4R2

Copyright © 2025