3,5,2\'-Trihydroxy-7,8,4\'-trimethoxyflavone 5-glucosyl-(1->2)-galactoside



Compound IDCDAMM01665
Common name3,5,2\'-Trihydroxy-7,8,4\'-trimethoxyflavone 5-glucosyl-(1->2)-galactoside
IUPAC name5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7,8-dimethoxychromen-4-one
Molecular formulaC30H36O18

Experimental data

Retention time15.35
Adduct[M+Na]+
Actual mz707.188
Theoretical mz707.179
Error12.7
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.637

Identifiers and class information

Inchi keyOQZJWEMBBHKFKJ-GIFMBMRSNA-N
SmilesO=C1C(O)=C(OC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C12)C=5C=CC(OC)=CC5O
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)11
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)18
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)684.604
Computed dipole moment(dipole)4.064
Total solvent accessible surface area (SASA)912.1
Hydrophobic component of SASA (FOSA)450.552
Hydrophilic component of SASA (FISA)331.368
Pie component of the SASA (PISA)130.18
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1791.69
Number of hydrogen bond donors (donorHB)9
Number of hydrogen bond acceptors (accptHB)24
Free energy of solvation of dipole (dip^2/V)0.0092198
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0789387
Globularity descriptor (glob)0.782165
Predicted polarizability in cubic angstroms (QPpolrz)55.235
Predicted hexadecane/gas partition coefficient (QPlogPC16)20.158
Predicted octanol/gas partition coefficient (QPlogPoct)45.086
Predicted water/gas partition coefficient (QPlogPw)37.904
Predicted octanol/water partition coefficient (QPlogPo/w)-2.042
Predicted aqueous solubility (QPlogS)-2.281
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.236
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.678
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7.137
Predicted brain/blood partition coefficient (QPlogBB)-4.132
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.367
Predicted skin permeability, log Kp (QPlogKp)-5.44
PM3 calculated ionization potential (IP(ev))8.704
PM3 calculated electron affinity (EA(eV))0.638
Number of likely metabolic reactions (#metab)12
Prediction of binding to human serum albumin (QPlogKhsa)-1.604
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)272.519
Number of nitrogen and oxygen atoms (#NandO)18
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

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
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
Q9NPH5NOX4NADPH oxidase 4T29741SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P47989XDHXanthine dehydrogenaseT40954SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P09382LGALS1Galectin-1T09544SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P05231IL6Interleukin-6T32578SEA
Q99417MYCBPMYCBP messenger RNAT37298SEA
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
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
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
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
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
T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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