4-Methoxybenzenepropanol 1-(2-sulfoglucoside)



Compound IDCDAMM01915
Common name4-Methoxybenzenepropanol 1-(2-sulfoglucoside)
IUPAC name[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
Molecular formulaC16H24O10S

Experimental data

Retention time7.99
Adduct[M+H]+
Actual mz409.121
Theoretical mz409.116
Error11.3
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3704

Identifiers and class information

Inchi keyNFHUINPPHVBFGH-UHFFFAOYNA-N
SmilesO=S(=O)(O)OC1C(OCCCC2=CC=C(OC)C=C2)OC(CO)C(O)C1O
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)408.42
Computed dipole moment(dipole)4.254
Total solvent accessible surface area (SASA)653.14
Hydrophobic component of SASA (FOSA)293.305
Hydrophilic component of SASA (FISA)227.627
Pie component of the SASA (PISA)130.216
Weakly polar component of the SASA (WPSA)1.992
Total solvent accesible volume (volume)1181.05
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)13.25
Free energy of solvation of dipole (dip^2/V)0.01532
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0405732
Globularity descriptor (glob)0.827314
Predicted polarizability in cubic angstroms (QPpolrz)34.008
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.633
Predicted octanol/gas partition coefficient (QPlogPoct)24.295
Predicted water/gas partition coefficient (QPlogPw)19.767
Predicted octanol/water partition coefficient (QPlogPo/w)0.248
Predicted aqueous solubility (QPlogS)-1.998
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.764
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.14
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)17.415
Predicted brain/blood partition coefficient (QPlogBB)-2.432
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)8.097
Predicted skin permeability, log Kp (QPlogKp)-4.008
PM3 calculated ionization potential (IP(ev))8.821
PM3 calculated electron affinity (EA(eV))0.314
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-1.19
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)50.608
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)157.368
Number of nitrogen and oxygen atoms (#NandO)10
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
P00915CA1Carbonic anhydrase IT13201SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
P32320CDACytidine deaminase (by homology)T79027SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
Q9Y251HPSEHeparanaseT47623SEA
P16109SELPP-selectinT10965SEA
P01112HRASTransforming protein p21/H-Ras-1T71081SEA
P60568IL2Interleukin-2T61698SEA
P16455MGMT6-O-methylguanine-DNA methyltransferaseT24587SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
P09382LGALS1Galectin-1T09544SEA
P01111NRASGTPase NRasT35486SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P05231IL6Interleukin-6T32578SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
P37088SCNN1AAmiloride-sensitive sodium channelT52173SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
Q96HK3CALMCalmodulinT39610SEA
Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA
Q09470KCNA1Voltage-gated potassium channel Kv1.1T85272SEA
Q96KP8FN1FibronectinT91696SEA

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
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
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
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
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T24587DI0369Sarcoma[ICD-11: 2A60-2C35]P16455MGMT
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T35486DI0095Colorectal cancer[ICD-11: 2B91]P01111NRAS
T35486DI0172Head and neck cancer[ICD-11: 2D42]P01111NRAS
T35486DI0238Lung cancer[ICD-11: 2C25]P01111NRAS
T35486DI0326Pancreatic cancer[ICD-11: 2C10]P01111NRAS
T35486DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P01111NRAS
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
T52173DI0175Heart failure[ICD-11: BD10-BD1Z]P37088SCNN1A
T52173DI0190Hypertension[ICD-11: BA00-BA04]P37088SCNN1A
T52173DI0311Oedema[ICD-11: MG29]P37088SCNN1A
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM
T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3
T91696DI0439Vitreous body disorder[ICD-11: 9B8Z]Q96KP8FN1

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