3\'-Ketolactose



Compound IDCDAMM01841
Common name3\'-Ketolactose
IUPAC name3,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-one
Molecular formulaC12H20O11

Experimental data

Retention time21.39
Adduct[M+H]+
Actual mz341.113
Theoretical mz341.108
Error13.26
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1732

Identifiers and class information

Inchi keyHKKHTABTHSUDBP-ILXILVFVSA-N
SmilesO=C1C(O)C(OC(CO)C1O)OC2C(O)C(O)C(O)OC2CO
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    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)11
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)340.283
    Computed dipole moment(dipole)9.787
    Total solvent accessible surface area (SASA)505.537
    Hydrophobic component of SASA (FOSA)169.095
    Hydrophilic component of SASA (FISA)336.443
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)936.105
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)19
    Free energy of solvation of dipole (dip^2/V)0.102329
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0994373
    Globularity descriptor (glob)0.915436
    Predicted polarizability in cubic angstroms (QPpolrz)24.246
    Predicted hexadecane/gas partition coefficient (QPlogPC16)11.169
    Predicted octanol/gas partition coefficient (QPlogPoct)30.126
    Predicted water/gas partition coefficient (QPlogPw)29.765
    Predicted octanol/water partition coefficient (QPlogPo/w)-3.868
    Predicted aqueous solubility (QPlogS)-1.186
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.194
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.9
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)6.389
    Predicted brain/blood partition coefficient (QPlogBB)-2.776
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.1
    Predicted skin permeability, log Kp (QPlogKp)-6.664
    PM3 calculated ionization potential (IP(ev))10.403
    PM3 calculated electron affinity (EA(eV))-0.515
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-1.194
    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)196.909
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SEA
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
    P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
    P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
    P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
    P28222HTR1BSerotonin 1b (5-HT1b) receptorT07806SwissTargetPrediction
    P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
    Q9BZP6CHIAAcidic mammalian chitinase (by homology)T51597SEA
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SwissTargetPrediction
    P11473VDRVitamin D receptorT34234SwissTargetPrediction
    P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
    P21728DRD1Dopamine D1 receptorT22118SwissTargetPrediction
    P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
    P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
    P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
    P51449RORCNuclear receptor ROR-gammaT25307SwissTargetPrediction
    P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
    P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
    P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
    P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
    P32320CDACytidine deaminase (by homology)T79027SEA
    P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction and SEA
    P05230FGF1Acidic fibroblast growth factorT18639SwissTargetPrediction and SEA
    P09038FGF2Basic fibroblast growth factorT31621SwissTargetPrediction and SEA
    Q9Y251HPSEHeparanaseT47623SwissTargetPrediction
    P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
    P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
    P48167GLRBGlycine receptorT55285SwissTargetPrediction
    P17931LGALS3Galectin-3T72038SwissTargetPrediction and SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P14679TYRTyrosinaseT97035SEA
    P35813PPM1AProtein phosphatase 2C alphaT55260SwissTargetPrediction
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
    T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
    T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
    T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
    T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
    T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
    T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
    T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
    T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
    T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
    T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
    T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
    T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
    T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
    T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
    T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
    T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
    T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
    T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
    T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
    T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
    T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
    T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
    T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
    T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
    T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
    T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
    T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
    T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
    T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
    T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
    T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
    T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
    T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
    T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
    T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
    T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
    T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
    T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
    T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
    T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
    T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
    T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
    T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
    T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
    T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
    T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
    T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
    T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
    T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
    T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
    T07806DI0264Migraine[ICD-11: 8A80]P28222HTR1B
    T07806DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28222HTR1B
    T07806DI0354Psychotic disorder[ICD-11: 6A20-6A25]P28222HTR1B
    T07806DI0370Schizophrenia[ICD-11: 6A20]P28222HTR1B
    T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
    T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
    T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
    T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
    T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
    T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
    T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
    T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
    T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
    T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
    T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
    T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
    T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
    T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
    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
    T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
    T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
    T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
    T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
    T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
    T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
    T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
    T25307DI0042Autoimmune disease[ICD-11: 4A40-4A45]P51449RORC
    T25307DI0107Crohn disease[ICD-11: DD70]P51449RORC
    T25307DI0238Lung cancer[ICD-11: 2C25]P51449RORC
    T25307DI0275Multiple sclerosis[ICD-11: 8A40]P51449RORC
    T25307DI0351Psoriasis[ICD-11: EA90]P51449RORC
    T25307DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51449RORC
    T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
    T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
    T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
    T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
    T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
    T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
    T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
    T79027DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P32320CDA
    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
    T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
    T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
    T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
    T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
    T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
    T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
    T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
    T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
    T55285DI0411Tonus and reflex abnormality[ICD-11: MB47]P48167GLRB
    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
    T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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