4\'-Cinnamoylmussatioside



Compound IDCDAMM01876
Common name4\'-Cinnamoylmussatioside
IUPAC name[5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-phenylprop-2-enoate
Molecular formulaC34H44O16

Experimental data

Retention time22.93
Adduct[M+H]+
Actual mz709.265
Theoretical mz709.27
Error6.87
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3124

Identifiers and class information

Inchi keyYQECXCJMTXVAQP-RGPNMVKPNA-N
SmilesO=C(OC1C(OC(OCC2OC(OCCC3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1OC4OCC(O)C(O)C4O)C)C=CC=5C=CC=CC5
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)13
    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)21
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)708.712
    Computed dipole moment(dipole)15.418
    Total solvent accessible surface area (SASA)1072.71
    Hydrophobic component of SASA (FOSA)417.367
    Hydrophilic component of SASA (FISA)312.829
    Pie component of the SASA (PISA)342.511
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2043.48
    Number of hydrogen bond donors (donorHB)8
    Number of hydrogen bond acceptors (accptHB)24.85
    Free energy of solvation of dipole (dip^2/V)0.116328
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0655225
    Globularity descriptor (glob)0.725992
    Predicted polarizability in cubic angstroms (QPpolrz)65.413
    Predicted hexadecane/gas partition coefficient (QPlogPC16)24.249
    Predicted octanol/gas partition coefficient (QPlogPoct)49.021
    Predicted water/gas partition coefficient (QPlogPw)38.32
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.732
    Predicted aqueous solubility (QPlogS)-3.452
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.209
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.599
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)10.699
    Predicted brain/blood partition coefficient (QPlogBB)-4.659
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.667
    Predicted skin permeability, log Kp (QPlogKp)-4.062
    PM3 calculated ionization potential (IP(ev))8.951
    PM3 calculated electron affinity (EA(eV))1.136
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)-1.625
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)2.208
    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)245.919
    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
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
    P23280CA6Carbonic anhydrase VIT06569SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P35346SSTR5Somatostatin receptor 5T64830SEA
    P60568IL2Interleukin-2T61698SEA
    P17931LGALS3Galectin-3T72038SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    O43826SLC37A4Glucose-6-phosphate translocaseT47306SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    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
    T64830DI0108Cushing syndrome[ICD-11: 5A70]P35346SSTR5
    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

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