Norspermidine



Compound IDCDAMM01846
Common nameNorspermidine
IUPAC nameN\'-(3-aminopropyl)propane-1,3-diamine
Molecular formulaC6H17N3

Experimental data

Retention time14.7
Adduct[M+NH4]+
Actual mz149.176
Theoretical mz149.176
Error2.17
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.255

Identifiers and class information

Inchi keyOTBHHUPVCYLGQO-UHFFFAOYSA-N
SmilesNCCCNCCCN
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    Number of non-conjugated amine groups (#amine)3
    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)8
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)131.22
    Computed dipole moment(dipole)2.5
    Total solvent accessible surface area (SASA)401.747
    Hydrophobic component of SASA (FOSA)257.464
    Hydrophilic component of SASA (FISA)144.282
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)615.74
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)3.5
    Free energy of solvation of dipole (dip^2/V)0.0101522
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0194805
    Globularity descriptor (glob)0.871253
    Predicted polarizability in cubic angstroms (QPpolrz)13.351
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.836
    Predicted octanol/gas partition coefficient (QPlogPoct)12.743
    Predicted water/gas partition coefficient (QPlogPw)10.673
    Predicted octanol/water partition coefficient (QPlogPo/w)-1.607
    Predicted aqueous solubility (QPlogS)2
    Conformation-independent predicted aqueous solubility (CIQPlogS)2.475
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.794
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)6.582
    Predicted brain/blood partition coefficient (QPlogBB)-0.389
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.937
    Predicted skin permeability, log Kp (QPlogKp)-7.536
    PM3 calculated ionization potential (IP(ev))9.49
    PM3 calculated electron affinity (EA(eV))-2.153
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.95
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)32.182
    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)69.914
    Number of nitrogen and oxygen atoms (#NandO)3
    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
    O75899GABBR2GABA-B receptorT42446SEA
    P48066SLC6A11GABA transporter 3T38200SEA
    O75899GABBR2GABA-B receptorT42446SEA
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
    Q12879GRIN2AGlutamate NMDA receptor; GRIN1/GRIN2AT22285SEA
    P43166CA7Carbonic anhydrase VIIT37541SEA
    P23280CA6Carbonic anhydrase VIT06569SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P22748CA4Carbonic anhydrase IVT53378SEA
    Q6QHF9PAOXPolyamine oxidaseT88699SEA
    P42575CASP2Caspase-2T09128SEA
    Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
    Q9UN88GABRQGABA(A) receptor thetaT15161SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
    T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
    T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
    T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
    T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
    T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
    T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
    T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
    T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
    T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
    T22285DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q12879GRIN2A
    T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
    T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B

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