6-Gingesulfonic acid



Compound IDCDAMM00151
Common name6-Gingesulfonic acid
IUPAC name1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
Molecular formulaC17H26O6S

Experimental data

Retention time56.02
Adduct[M+H]+
Actual mz359.153
Theoretical mz359.152
Error0.89
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8328

Identifiers and class information

Inchi keyUGTSZVWDFDIWIG-UHFFFAOYNA-N
SmilesCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O
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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)13
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)358.449
Computed dipole moment(dipole)6.447
Total solvent accessible surface area (SASA)669.744
Hydrophobic component of SASA (FOSA)371.604
Hydrophilic component of SASA (FISA)198.932
Pie component of the SASA (PISA)99.128
Weakly polar component of the SASA (WPSA)0.08
Total solvent accesible volume (volume)1180.27
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)7.5
Free energy of solvation of dipole (dip^2/V)0.0352108
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0158368
Globularity descriptor (glob)0.806447
Predicted polarizability in cubic angstroms (QPpolrz)33.68
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.747
Predicted octanol/gas partition coefficient (QPlogPoct)18.154
Predicted water/gas partition coefficient (QPlogPw)10.807
Predicted octanol/water partition coefficient (QPlogPo/w)2.701
Predicted aqueous solubility (QPlogS)-3.646
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.88
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.329
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)32.586
Predicted brain/blood partition coefficient (QPlogBB)-2.259
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)15.559
Predicted skin permeability, log Kp (QPlogKp)-3.588
PM3 calculated ionization potential (IP(ev))8.74
PM3 calculated electron affinity (EA(eV))0.265
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.358
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)69.838
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)111.462
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)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P08842STSSteryl-sulfataseT33489SEA
P34995PTGER1Prostanoid EP1 receptorT15497SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
P01100FOSProto-oncogene c-FosT28025SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
Q9P0J0NDUFA13Mitochondrial complex IT82391SEA
Q9Y6M9NDUFB9HUMAN NADH:ubiquinone oxidoreductase subunit B9T01465SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
P03897MT-ND3NADH dehydrogenaseT77195SEA
O75751EMTHOrganic cation transporter 3T55948SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
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
T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
T15497DI0405Thrombosis[ICD-11: DB61-GB90]P34995PTGER1
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
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3

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