Vanillin 4-sulfate



Compound IDCDAMM00739
Common nameVanillin 4-sulfate
IUPAC name(4-formyl-2-methoxyphenyl) hydrogen sulfate
Molecular formulaC8H8O6S

Experimental data

Retention time6.99
Adduct[M+H]+
Actual mz233.009
Theoretical mz233.011
Error9.77
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6412

Identifiers and class information

Inchi keyOUIKMDRGUNIXSP-UHFFFAOYSA-N
SmilesO=CC1=CC=C(OS(=O)(=O)O)C(OC)=C1
SuperclassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)232.208
Computed dipole moment(dipole)4.101
Total solvent accessible surface area (SASA)421.151
Hydrophobic component of SASA (FOSA)107.392
Hydrophilic component of SASA (FISA)218.437
Pie component of the SASA (PISA)93.079
Weakly polar component of the SASA (WPSA)2.242
Total solvent accesible volume (volume)680.562
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)7.25
Free energy of solvation of dipole (dip^2/V)0.0247161
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0172147
Globularity descriptor (glob)0.888462
Predicted polarizability in cubic angstroms (QPpolrz)18.76
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.961
Predicted octanol/gas partition coefficient (QPlogPoct)11.719
Predicted water/gas partition coefficient (QPlogPw)10.355
Predicted octanol/water partition coefficient (QPlogPo/w)-0.21
Predicted aqueous solubility (QPlogS)-0.917
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.561
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.973
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)21.284
Predicted brain/blood partition coefficient (QPlogBB)-1.577
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)10.09
Predicted skin permeability, log Kp (QPlogKp)-4.737
PM3 calculated ionization potential (IP(ev))9.239
PM3 calculated electron affinity (EA(eV))0.9
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-1.157
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)49.483
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)114.778
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P11509CYP2A6Cytochrome P450 2A6T06455SEA
P05164MPOMyeloperoxidaseT23471SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P11474ESRRAEstrogen-related receptor alphaT72841SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
Q9NZQ8TRPM5Long transient receptor potential channel 5T85545SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
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
T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
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
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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