Scandenin



Compound IDCDAMM00342
Common nameScandenin
IUPAC name4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one
Molecular formulaC26H26O6

Experimental data

Retention time48.513
Adduct[M+Na]+
Actual mz457.16
Theoretical mz457.162
Error4.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.93

Identifiers and class information

Inchi keyAAKJUGSASOCUFQ-UHFFFAOYSA-N
SmilesO=C1OC=2C=3C=CC(OC3C(=C(OC)C2C(O)=C1C=4C=CC(O)=CC4)CC=C(C)C)(C)C
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

Plant source

  • Pedalium murex L.

    • 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)6
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)434.488
    Computed dipole moment(dipole)5.051
    Total solvent accessible surface area (SASA)731.707
    Hydrophobic component of SASA (FOSA)362.941
    Hydrophilic component of SASA (FISA)132.796
    Pie component of the SASA (PISA)235.97
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1354.7
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)5.5
    Free energy of solvation of dipole (dip^2/V)0.0188331
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0106302
    Globularity descriptor (glob)0.809204
    Predicted polarizability in cubic angstroms (QPpolrz)46.462
    Predicted hexadecane/gas partition coefficient (QPlogPC16)13.874
    Predicted octanol/gas partition coefficient (QPlogPoct)21.522
    Predicted water/gas partition coefficient (QPlogPw)11.012
    Predicted octanol/water partition coefficient (QPlogPo/w)4.684
    Predicted aqueous solubility (QPlogS)-6.486
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.91
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.745
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)545.247
    Predicted brain/blood partition coefficient (QPlogBB)-1.15
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)256.826
    Predicted skin permeability, log Kp (QPlogKp)-2.56
    PM3 calculated ionization potential (IP(ev))8.991
    PM3 calculated electron affinity (EA(eV))0.936
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)0.916
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    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)88.82
    Number of nitrogen and oxygen atoms (#NandO)6
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction
    P11926ODC1Ornithine decarboxylaseT60366SEA
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction and SEA
    Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SwissTargetPrediction
    Q03181PPARDPeroxisome proliferator-activated receptor deltaT36557SwissTargetPrediction
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
    O75116ROCK2Rho-associated protein kinase 2T06093SwissTargetPrediction
    Q99685MGLLMonoglyceride lipaseT18664SwissTargetPrediction
    P10276RARARetinoic acid receptor alphaT94085SwissTargetPrediction
    Q9NWZ3IRAK4Interleukin-1 receptor-associated kinase 4T55398SwissTargetPrediction
    Q9BV23ABHD6Monoacylglycerol lipase ABHD6T81452SwissTargetPrediction
    Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
    P14679TYRTyrosinaseT97035SEA
    Q13464ROCK1Rho-associated protein kinase 1T51282SwissTargetPrediction
    P10599TXNThioredoxinT85616SEA

    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
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
    T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
    T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
    T36557DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]Q03181PPARD
    T36557DI0308Obesity[ICD-11: 5B80-5B81]Q03181PPARD
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
    T06093DI0168Graft-versus-host disease[ICD-11: 4B24]O75116ROCK2
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T94085DI0025Alzheimer disease[ICD-11: 8A20]P10276RARA
    T94085DI0251Mature T-cell lymphoma[ICD-11: 2A90]P10276RARA
    T55398DI0039Atopic eczema[ICD-11: EA80]Q9NWZ3IRAK4
    T55398DI0109Cutaneous lupus erythematosus[ICD-11: EB50-EB5Z]Q9NWZ3IRAK4
    T55398DI0241Lymphoma[ICD-11: 2A80-2A86]Q9NWZ3IRAK4
    T55398DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9NWZ3IRAK4
    T55398DI0351Psoriasis[ICD-11: EA90]Q9NWZ3IRAK4
    T55398DI0366Rheumatoid arthritis[ICD-11: FA20]Q9NWZ3IRAK4
    T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
    T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T51282DI0166Glaucoma[ICD-11: 9C61]Q13464ROCK1
    T85616DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P10599TXN

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