Ricinine



Compound IDCDAMM01851
Common nameRicinine
IUPAC name4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
Molecular formulaC8H8N2O2

Experimental data

Retention time18.86
Adduct[M+H]+
Actual mz165.065
Theoretical mz165.066
Error5.31
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2138

Identifiers and class information

Inchi keyPETSAYFQSGAEQY-UHFFFAOYSA-N
SmilesN#CC1=C(OC)C=CN(C1=O)C
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

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)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)164.163
    Computed dipole moment(dipole)11.863
    Total solvent accessible surface area (SASA)377.997
    Hydrophobic component of SASA (FOSA)176.718
    Hydrophilic component of SASA (FISA)115.681
    Pie component of the SASA (PISA)85.598
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)590.531
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)5.25
    Free energy of solvation of dipole (dip^2/V)0.238306
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.900543
    Predicted polarizability in cubic angstroms (QPpolrz)17.012
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.087
    Predicted octanol/gas partition coefficient (QPlogPoct)11.089
    Predicted water/gas partition coefficient (QPlogPw)6.728
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.074
    Predicted aqueous solubility (QPlogS)-1.384
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.484
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.55
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)792.312
    Predicted brain/blood partition coefficient (QPlogBB)-0.508
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)384.653
    Predicted skin permeability, log Kp (QPlogKp)-3.158
    PM3 calculated ionization potential (IP(ev))9.243
    PM3 calculated electron affinity (EA(eV))0.841
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-1.157
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)78.399
    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)63.508
    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
    P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
    P29475NOS1Nitric-oxide synthase, brainT16117SwissTargetPrediction
    P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
    P29474NOS3Nitric-oxide synthase, endothelialT06046SwissTargetPrediction
    P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction
    Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
    P49798RGS4Regulator of G-protein signaling 4T93580SwissTargetPrediction
    P14174MIFMacrophage migration inhibitory factorT39977SwissTargetPrediction
    P11474ESRRAEstrogen-related receptor alphaT72841SEA
    Q99685MGLLMonoglyceride lipaseT18664SwissTargetPrediction
    P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
    Q09472EP300Histone acetyltransferase p300T25956SwissTargetPrediction
    Q92831KAT2BHistone acetyltransferase PCAFT16902SwissTargetPrediction
    O95696BRD1Bromodomain-containing protein 1T35809SEA
    Q9NPI1BRD7Bromodomain-containing protein 7T23984SEA
    Q9H8M2BRD9Bromodomain-containing protein 9T46216SEA
    P04271S100BS100 calcium-binding protein BT87206SEA
    Q9ULD4KIAA1286Bromodomain and PHD finger containing 3T27466SEA
    O15164TRIM24Tripartite motif-containing 24T56108SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
    T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
    T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
    T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
    T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
    T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
    T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
    T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
    T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
    T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
    T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
    T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
    T06273DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P09874PARP1
    T06273DI0143Fallopian tube cancer[ICD-11: 2C74]P09874PARP1
    T06273DI0321Ovarian cancer[ICD-11: 2C73]P09874PARP1
    T06273DI0334Peritoneal cancer[ICD-11: 2C51]P09874PARP1
    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
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T39977DI0403Thrombocytopenia[ICD-11: 3B64]P14174MIF
    T72841DI0366Rheumatoid arthritis[ICD-11: FA20]P11474ESRRA
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
    T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
    T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
    T46216DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q9H8M2BRD9
    T87206DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P04271S100B

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