Pongamoside A



Compound IDCDAMM01917
Common namePongamoside A
IUPAC name2-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
Molecular formulaC23H20O9

Experimental data

Retention time15.13
Adduct[M+H]+
Actual mz441.114
Theoretical mz441.118
Error9.69
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.852

Identifiers and class information

Inchi keyDJCDSGSDGQRCIB-IGESBLQWNA-N
SmilesO=C1C=C(OC=2C1=CC=C3OC=CC32)C=4C=CC=C(OC5OC(CO)C(O)C(O)C5O)C4
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Curcuma longa 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)7
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)440.406
    Computed dipole moment(dipole)6.108
    Total solvent accessible surface area (SASA)627.649
    Hydrophobic component of SASA (FOSA)111.008
    Hydrophilic component of SASA (FISA)200.035
    Pie component of the SASA (PISA)316.605
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1198.41
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)12.25
    Free energy of solvation of dipole (dip^2/V)0.031128
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0390346
    Globularity descriptor (glob)0.869331
    Predicted polarizability in cubic angstroms (QPpolrz)40.335
    Predicted hexadecane/gas partition coefficient (QPlogPC16)13.934
    Predicted octanol/gas partition coefficient (QPlogPoct)26.707
    Predicted water/gas partition coefficient (QPlogPw)21.124
    Predicted octanol/water partition coefficient (QPlogPo/w)0.666
    Predicted aqueous solubility (QPlogS)-2.853
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.459
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.156
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)125.593
    Predicted brain/blood partition coefficient (QPlogBB)-1.623
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)52.534
    Predicted skin permeability, log Kp (QPlogKp)-3.419
    PM3 calculated ionization potential (IP(ev))8.893
    PM3 calculated electron affinity (EA(eV))0.802
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.523
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)68.413
    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)143.479
    Number of nitrogen and oxygen atoms (#NandO)9
    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
    P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
    Q99720SIGMAR1Sigma opioid receptorT46360SEA
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    P16083NQO2Quinone reductase 2T75498SwissTargetPrediction
    P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
    P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SwissTargetPrediction
    P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
    P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
    P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
    Q16831UPP1Uridine phosphorylase 1 (by homology)T97388SwissTargetPrediction
    P01375TNFTNF-alphaT20178SwissTargetPrediction
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
    P55263ADKAdenosine kinaseT91661SwissTargetPrediction
    P11142HSPA8Heat shock cognate 71 kDa proteinT12817SwissTargetPrediction
    Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
    P52789HK2Hexokinase type IIT96685SwissTargetPrediction
    P11021HSPA578 kDa glucose-regulated proteinT77594SwissTargetPrediction
    O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SwissTargetPrediction
    P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
    P17931LGALS3Galectin-3T72038SwissTargetPrediction and SEA
    P14679TYRTyrosinaseT97035SEA
    P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SEA
    Q9NPH5NOX4NADPH oxidase 4T29741SwissTargetPrediction
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SwissTargetPrediction and SEA
    P47989XDHXanthine dehydrogenaseT40954SwissTargetPrediction
    P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
    P11166SLC2A1Glucose transporter (by homology)T89458SwissTargetPrediction
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
    P09382LGALS1Galectin-1T09544SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
    Q96HK3CALMCalmodulinT39610SEA
    Q09470KCNA1Voltage-gated potassium channel Kv1.1T85272SEA
    Q96RP8KCNA7Voltage-gated potassium channel Kv1.7T84737SEA
    P22459KCNA4Voltage-gated A-type potassium channelT15665SEA
    P16389KCNA2Voltage-gated potassium channel Kv1.2T19492SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
    T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
    T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
    T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
    T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
    T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
    T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
    T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
    T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
    T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
    T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
    T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
    T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
    T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
    T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
    T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
    T97388DI0292Nasopharyngitis[ICD-11: CA00]Q16831UPP1
    T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
    T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
    T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
    T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
    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
    T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
    T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
    T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
    T96685DI0133Epidermal dysplasias[ICD-11: EK90]P52789HK2
    T77594DI0252Melanoma[ICD-11: 2C30]P11021HSPA5
    T77594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11021HSPA5
    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
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
    T29741DI0146Fibrosis[ICD-11: GA14-GC01]Q9NPH5NOX4
    T40954DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]P47989XDH
    T40954DI0266Mineral deficiency[ICD-11: 5B5K]P47989XDH
    T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
    T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
    T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
    T89458DI0384Skin disease[ICD-11: EA00-EM0Z]P11166SLC2A1
    T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
    T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
    T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
    T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
    T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM

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