3,4-Dihydroxybenzaldehyde



Compound IDCDAMM00800
Common name3,4-Dihydroxybenzaldehyde
IUPAC name3,4-dihydroxybenzaldehyde
Molecular formulaC7H6O3

Experimental data

Retention time12.14
Adduct[M+H]+
Actual mz139.041
Theoretical mz139.039
Error11.68
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.654

Identifiers and class information

Inchi keyIBGBGRVKPALMCQ-UHFFFAOYSA-N
SmilesO=CC1=CC=C(O)C(O)=C1
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)-2
Molecular weight (mol_MW)138.123
Computed dipole moment(dipole)3.821
Total solvent accessible surface area (SASA)323.986
Hydrophobic component of SASA (FOSA)17.666
Hydrophilic component of SASA (FISA)179.237
Pie component of the SASA (PISA)127.083
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)491.327
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0297125
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0152777
Globularity descriptor (glob)0.929436
Predicted polarizability in cubic angstroms (QPpolrz)12.796
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.49
Predicted octanol/gas partition coefficient (QPlogPoct)9.12
Predicted water/gas partition coefficient (QPlogPw)8.297
Predicted octanol/water partition coefficient (QPlogPo/w)-0.243
Predicted aqueous solubility (QPlogS)-0.811
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.21
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.28
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)197.786
Predicted brain/blood partition coefficient (QPlogBB)-1.001
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)85.826
Predicted skin permeability, log Kp (QPlogKp)-4.087
PM3 calculated ionization potential (IP(ev))9.179
PM3 calculated electron affinity (EA(eV))0.57
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.726
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)66.623
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)81.495
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
P00533EGFREpidermal growth factor receptor erbB1T59328SEA
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P11509CYP2A6Cytochrome P450 2A6T06455SEA
P15121AKR1B1Aldose reductaseT26623SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P14780MMP9Matrix metalloproteinase 9T54156SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
P05121SERPINE1Plasminogen activator inhibitor-1T15556SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P05186ALPLAlkaline phosphatase, tissue-nonspecific isozymeT09538SEA
Q9NPH5NOX4NADPH oxidase 4T29741SEA
P47989XDHXanthine dehydrogenaseT40954SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
P10696ALPGAlkaline phosphatase placental-likeT35565SEA
P37840SNCAAlpha-synucleinT03644SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q9HC98NEK6Serine/threonine-protein kinase NEK6T78992SEA
Q02779MAP3K10Mitogen-activated protein kinase kinase kinase 10T89323SEA
Q96RR4CAMKK2CaM-kinase kinase betaT82262SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
P10809HSPD1Mitochondrial matrix protein P1T11283SEA
P01100FOSProto-oncogene c-FosT28025SEA
Q15717ELAVL1ELAV-like protein 1T78349SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T09538DI0164Genetic prion disease[ICD-11: 8E02]P05186ALPL
T09538DI0330Parasitic infection[ICD-11: 1D0Y-1G2Z]P05186ALPL
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T03644DI0025Alzheimer disease[ICD-11: 8A20]P37840SNCA
T03644DI0044Autonomic nervous system disorder[ICD-11: 8D87]P37840SNCA
T03644DI0331Parkinsonism[ICD-11: 8A00]P37840SNCA
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T11283DI0120Diabetes mellitus[ICD-11: 5A10]P10809HSPD1

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