10-(Methylthio)decyl glucosinolate



Compound IDCDAMM01351
Common name10-(Methylthio)decyl glucosinolate
IUPAC name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-methylsulfanyl-N-sulfooxyundecanimidothioate
Molecular formulaC18H35NO9S3

Experimental data

Retention time17.53
Adduct[M+K]+
Actual mz544.111
Theoretical mz544.11
Error1.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7462

Identifiers and class information

Inchi keyKFPOPRFDIVDLBV-DXBDGXQSNA-N
SmilesO=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCSC
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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)22
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)505.656
Computed dipole moment(dipole)4.689
Total solvent accessible surface area (SASA)845.778
Hydrophobic component of SASA (FOSA)488.011
Hydrophilic component of SASA (FISA)287.582
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)70.185
Total solvent accesible volume (volume)1529.38
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)14.5
Free energy of solvation of dipole (dip^2/V)0.014379
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0383351
Globularity descriptor (glob)0.759017
Predicted polarizability in cubic angstroms (QPpolrz)40.925
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.368
Predicted octanol/gas partition coefficient (QPlogPoct)28.752
Predicted water/gas partition coefficient (QPlogPw)20.488
Predicted octanol/water partition coefficient (QPlogPo/w)1.205
Predicted aqueous solubility (QPlogS)-3.201
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.665
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.624
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4.703
Predicted brain/blood partition coefficient (QPlogBB)-3.918
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.649
Predicted skin permeability, log Kp (QPlogKp)-4.707
PM3 calculated ionization potential (IP(ev))8.913
PM3 calculated electron affinity (EA(eV))0.699
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-1.177
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)33.078
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)182.014
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
P31639SLC5A2Sodium/glucose cotransporter 2T30085SwissTargetPrediction

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
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
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
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T30085DI0120Diabetes mellitus[ICD-11: 5A10]P31639SLC5A2
T30085DI0175Heart failure[ICD-11: BD10-BD1Z]P31639SLC5A2
T30085DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P31639SLC5A2

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