Catechin 3\',4\'-diglucoside



Compound IDCDAMM02739
Common nameCatechin 3\',4\'-diglucoside
IUPAC name2-[3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formulaC27H34O16

Experimental data

Retention time18.85
Adduct[M+H]+
Actual mz615.2
Theoretical mz615.192
Error12.88
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.681

Identifiers and class information

Inchi keyWEXDMQBFSBEMLP-UHFFFAOYNA-N
SmilesOC=1C=C(O)C2=C(OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5OC(CO)C(O)C(O)C5O)=C3)C(O)C2)C1
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)17
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)614.556
Computed dipole moment(dipole)8.146
Total solvent accessible surface area (SASA)835.26
Hydrophobic component of SASA (FOSA)283.879
Hydrophilic component of SASA (FISA)407.671
Pie component of the SASA (PISA)143.71
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1626.05
Number of hydrogen bond donors (donorHB)11
Number of hydrogen bond acceptors (accptHB)22.45
Free energy of solvation of dipole (dip^2/V)0.040806
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0891438
Globularity descriptor (glob)0.800632
Predicted polarizability in cubic angstroms (QPpolrz)49.377
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.664
Predicted octanol/gas partition coefficient (QPlogPoct)45.998
Predicted water/gas partition coefficient (QPlogPw)39.953
Predicted octanol/water partition coefficient (QPlogPo/w)-3.027
Predicted aqueous solubility (QPlogS)-2.016
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.253
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.443
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.349
Predicted brain/blood partition coefficient (QPlogBB)-4.701
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.391
Predicted skin permeability, log Kp (QPlogKp)-6.894
PM3 calculated ionization potential (IP(ev))9.153
PM3 calculated electron affinity (EA(eV))0.086
Number of likely metabolic reactions (#metab)13
Prediction of binding to human serum albumin (QPlogKhsa)-1.555
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)267.125
Number of nitrogen and oxygen atoms (#NandO)16
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
P22748CA4Carbonic anhydrase IVT53378SEA
P11387TOP1DNA topoisomerase IT09826SEA
P20151KLK2Kallikrein 2T01908SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P01112HRASTransforming protein p21/H-Ras-1T71081SEA
P60568IL2Interleukin-2T61698SEA
P49763PGFPlacenta growth factorT70792SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P63316TNNC1Troponin, cardiac muscleT12966SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P05231IL6Interleukin-6T32578SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
P19429TNNI3Cardiac troponin IT20186SEA
P45379TNNT2Cardiac muscle troponin TT05887SEA

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
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
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
T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
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
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
T12966DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P63316TNNC1
T12966DI0175Heart failure[ICD-11: BD10-BD1Z]P63316TNNC1
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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