Marmesin galactoside



Compound IDCDAMM01433
Common nameMarmesin galactoside
IUPAC name2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Molecular formulaC20H24O9

Experimental data

Retention time8.22
Adduct[M+H]+
Actual mz409.149
Theoretical mz409.149
Error0.06
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.6502

Identifiers and class information

Inchi keyHXCGUCZXPFBNRD-UHFFFAOYNA-N
SmilesO=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C
SuperclassPhenylpropanoids and polyketides
ClassCoumarins 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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)8
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)408.404
Computed dipole moment(dipole)8.156
Total solvent accessible surface area (SASA)608.783
Hydrophobic component of SASA (FOSA)261.012
Hydrophilic component of SASA (FISA)196.999
Pie component of the SASA (PISA)150.772
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1140.97
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)12.5
Free energy of solvation of dipole (dip^2/V)0.0582992
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0410656
Globularity descriptor (glob)0.867401
Predicted polarizability in cubic angstroms (QPpolrz)35.811
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.226
Predicted octanol/gas partition coefficient (QPlogPoct)25.283
Predicted water/gas partition coefficient (QPlogPw)19.956
Predicted octanol/water partition coefficient (QPlogPo/w)0.087
Predicted aqueous solubility (QPlogS)-2.405
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.311
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.397
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)134.203
Predicted brain/blood partition coefficient (QPlogBB)-1.664
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)56.437
Predicted skin permeability, log Kp (QPlogKp)-3.851
PM3 calculated ionization potential (IP(ev))9.098
PM3 calculated electron affinity (EA(eV))0.859
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.711
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)65.535
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)142.961
Number of nitrogen and oxygen atoms (#NandO)9
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P60568IL2Interleukin-2T61698SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
P01111NRASGTPase NRasT35486SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

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
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
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
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
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
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
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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