3,4-Dihydroxyphenylglycol



Compound IDCDAMM00349
Common name3,4-Dihydroxyphenylglycol
IUPAC name4-(1,2-dihydroxyethyl)benzene-1,2-diol
Molecular formulaC8H10O4

Experimental data

Retention time18.57
Adduct[M+H]+
Actual mz171.065
Theoretical mz171.065
Error1.66
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.57

Identifiers and class information

Inchi keyMTVWFVDWRVYDOR-UHFFFAOYNA-N
SmilesOC1=CC=C(C=C1O)C(O)CO
SuperclassBenzenoids
ClassPhenols

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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)170.165
Computed dipole moment(dipole)1.062
Total solvent accessible surface area (SASA)371.511
Hydrophobic component of SASA (FOSA)59.455
Hydrophilic component of SASA (FISA)198.678
Pie component of the SASA (PISA)113.378
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)583.636
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)4.9
Free energy of solvation of dipole (dip^2/V)0.0019318
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0263788
Globularity descriptor (glob)0.909121
Predicted polarizability in cubic angstroms (QPpolrz)14.433
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.784
Predicted octanol/gas partition coefficient (QPlogPoct)12.913
Predicted water/gas partition coefficient (QPlogPw)12.097
Predicted octanol/water partition coefficient (QPlogPo/w)-0.577
Predicted aqueous solubility (QPlogS)-0.745
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.362
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.543
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)129.371
Predicted brain/blood partition coefficient (QPlogBB)-1.401
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)54.244
Predicted skin permeability, log Kp (QPlogKp)-4.206
PM3 calculated ionization potential (IP(ev))8.96
PM3 calculated electron affinity (EA(eV))0.004
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.848
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)61.362
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)88.453
Number of nitrogen and oxygen atoms (#NandO)4
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
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
P08588ADRB1Beta-1 adrenergic receptorT44068SEA
P14920DAOD-amino-acid oxidaseT33124SwissTargetPrediction
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
Q16719KYNUKynureninaseT99912SEA
P04183TK1Thymidine kinase, cytosolicT30081SwissTargetPrediction
P07550ADRB2Adrenergic receptor betaT52522SEA
P13945ADRB3Beta-3 adrenergic receptorT51408SEA
P11309PIM1Serine/threonine-protein kinase PIM1T50594SwissTargetPrediction
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P32320CDACytidine deaminase (by homology)T79027SwissTargetPrediction
P00813ADAAdenosine deaminaseT03661SwissTargetPrediction
P55263ADKAdenosine kinaseT91661SwissTargetPrediction
P23526AHCYAdenosylhomocysteinaseT68698SwissTargetPrediction
P50750CDK9Cyclin-dependent kinase 9T44458SwissTargetPrediction
P68400CSNK2A1Casein kinase II alphaT51565SwissTargetPrediction
P14679TYRTyrosinaseT97035SwissTargetPrediction and SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P37840SNCAAlpha-synucleinT03644SEA
P09172DBHDopamine beta hydroxylaseT74937SEA
O75751EMTHOrganic cation transporter 3T55948SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T44068DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08588ADRB1
T44068DI0037Asthma[ICD-11: CA23]P08588ADRB1
T44068DI0068Cardiac arrhythmia[ICD-11: BC9Z]P08588ADRB1
T44068DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08588ADRB1
T44068DI0088Circulatory system disease[ICD-11: BE2Z]P08588ADRB1
T44068DI0097Conduction disorder[ICD-11: BC63]P08588ADRB1
T44068DI0102Coronary atherosclerosis[ICD-11: BA52]P08588ADRB1
T44068DI0137Essential hypertension[ICD-11: BA00]P08588ADRB1
T44068DI0166Glaucoma[ICD-11: 9C61]P08588ADRB1
T44068DI0175Heart failure[ICD-11: BD10-BD1Z]P08588ADRB1
T44068DI0190Hypertension[ICD-11: BA00-BA04]P08588ADRB1
T44068DI0264Migraine[ICD-11: 8A80]P08588ADRB1
T44068DI0375Sepsis[ICD-11: 1G40-1G41]P08588ADRB1
T44068DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P08588ADRB1
T44068DI0434Ventricular tachyarrhythmia[ICD-11: BC71]P08588ADRB1
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T30081DI0012Acute myeloid leukaemia[ICD-11: 2A60]P04183TK1
T30081DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P04183TK1
T52522DI0037Asthma[ICD-11: CA23]P07550ADRB2
T52522DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07550ADRB2
T52522DI0097Conduction disorder[ICD-11: BC63]P07550ADRB2
T52522DI0344Preterm labour/delivery[ICD-11: JB00]P07550ADRB2
T52522DI0387Sleep-related breathing disorder[ICD-11: 7A4Z]P07550ADRB2
T51408DI0030Angina pectoris[ICD-11: BA40]P13945ADRB3
T51408DI0037Asthma[ICD-11: CA23]P13945ADRB3
T51408DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P13945ADRB3
T51408DI0129Dystonic disorder[ICD-11: 8A02]P13945ADRB3
T51408DI0154Functional bladder disorder[ICD-11: GC50]P13945ADRB3
T51408DI0190Hypertension[ICD-11: BA00-BA04]P13945ADRB3
T51408DI0331Parkinsonism[ICD-11: 8A00]P13945ADRB3
T50594DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11309PIM1
T50594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11309PIM1
T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
T44458DI0012Acute myeloid leukaemia[ICD-11: 2A60]P50750CDK9
T44458DI0241Lymphoma[ICD-11: 2A80-2A86]P50750CDK9
T44458DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P50750CDK9
T44458DI0249Mature B-cell leukaemia[ICD-11: 2A82]P50750CDK9
T44458DI0250Mature B-cell lymphoma[ICD-11: 2A85]P50750CDK9
T44458DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P50750CDK9
T44458DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P50750CDK9
T51565DI0104Coronavirus infection[ICD-11: 1D92]P68400CSNK2A1
T51565DI0235Liver cancer[ICD-11: 2C12]P68400CSNK2A1
T51565DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P68400CSNK2A1
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T03644DI0025Alzheimer disease[ICD-11: 8A20]P37840SNCA
T03644DI0044Autonomic nervous system disorder[ICD-11: 8D87]P37840SNCA
T03644DI0331Parkinsonism[ICD-11: 8A00]P37840SNCA
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

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