5-methoxybenzene-1,3-diol



Compound IDCDAMM02527
Common name5-methoxybenzene-1,3-diol
IUPAC name5-methoxybenzene-1,3-diol
Molecular formulaC7H8O3

Experimental data

Retention time5.62
Adduct[M+Na]+
Actual mz163.034
Theoretical mz163.036
Error14.83
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8139

Identifiers and class information

Inchi keyHDVRLUFGYQYLFJ-UHFFFAOYSA-N
SmilesOC=1C=C(O)C=C(OC)C1
SuperclassBenzenoids
ClassPhenols

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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)140.138
Computed dipole moment(dipole)3.239
Total solvent accessible surface area (SASA)326.834
Hydrophobic component of SASA (FOSA)92.381
Hydrophilic component of SASA (FISA)109.253
Pie component of the SASA (PISA)125.2
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)499.211
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)2.25
Free energy of solvation of dipole (dip^2/V)0.0210143
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0097358
Globularity descriptor (glob)0.931166
Predicted polarizability in cubic angstroms (QPpolrz)13.094
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.09
Predicted octanol/gas partition coefficient (QPlogPoct)8.082
Predicted water/gas partition coefficient (QPlogPw)6.584
Predicted octanol/water partition coefficient (QPlogPo/w)0.955
Predicted aqueous solubility (QPlogS)-0.675
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.51
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.243
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)911.706
Predicted brain/blood partition coefficient (QPlogBB)-0.457
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)447.67
Predicted skin permeability, log Kp (QPlogKp)-2.804
PM3 calculated ionization potential (IP(ev))9.086
PM3 calculated electron affinity (EA(eV))-0.346
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.609
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)85.515
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)53.339
Number of nitrogen and oxygen atoms (#NandO)3
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
P16083NQO2Quinone reductase 2T75498SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
P60568IL2Interleukin-2T61698SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q15120PDK3Pyruvate dehydrogenase kinase isoform 3T99029SEA
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
Q96HK3CALMCalmodulinT39610SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
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
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3

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