Anhydrovariabilin



Compound IDCDAMM02927
Common nameAnhydrovariabilin
IUPAC name3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene
Molecular formulaC17H14O4

Experimental data

Retention time14.94
Adduct[M+H]+
Actual mz283.1
Theoretical mz283.096
Error14.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.8526

Identifiers and class information

Inchi keyFLEXCYTURSFUNC-UHFFFAOYSA-N
SmilesO1C2=CC(OC)=CC=C2C3=C1C=4C=CC(OC)=CC4OC3
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)282.295
    Computed dipole moment(dipole)2.424
    Total solvent accessible surface area (SASA)507.891
    Hydrophobic component of SASA (FOSA)240.078
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)267.813
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)870.728
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2.75
    Free energy of solvation of dipole (dip^2/V)0.0067499
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.86826
    Predicted polarizability in cubic angstroms (QPpolrz)29.966
    Predicted hexadecane/gas partition coefficient (QPlogPC16)8.208
    Predicted octanol/gas partition coefficient (QPlogPoct)10.781
    Predicted water/gas partition coefficient (QPlogPw)5.031
    Predicted octanol/water partition coefficient (QPlogPo/w)3.593
    Predicted aqueous solubility (QPlogS)-4.517
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.517
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.941
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)-0.585
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
    Predicted skin permeability, log Kp (QPlogKp)-0.384
    PM3 calculated ionization potential (IP(ev))8.269
    PM3 calculated electron affinity (EA(eV))0.634
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)0.325
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)33.534
    Number of nitrogen and oxygen atoms (#NandO)4
    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
    P05067APPBeta amyloid A4 proteinT87024SEA
    P27338MAOBMonoamine oxidase BT83011SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SEA
    P11474ESRRAEstrogen-related receptor alphaT72841SEA
    O95718ESRRBEstrogen-related receptor betaT42025SEA
    P08842STSSteryl-sulfataseT33489SEA
    P48039MTNR1AMelatonin receptor 1AT97613SEA
    P49286MTNR1BMelatonin receptor 1BT48268SEA
    Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
    Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
    P41235HNF4AHepatocyte nuclear factor 4-alphaT15514SEA
    Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
    O15427SLC16A3Monocarboxylate transporter 4T31788SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
    T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
    T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
    T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
    T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
    T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
    T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
    T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
    T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
    T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
    T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
    T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
    T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
    T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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