Anabasine



Compound IDCDAMM01960
Common nameAnabasine
IUPAC name3-piperidin-2-ylpyridine
Molecular formulaC10H14N2

Experimental data

Retention time0.58
Adduct[M+H]+
Actual mz163.126
Theoretical mz163.123
Error14.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7179

Identifiers and class information

Inchi keyMTXSIJUGVMTTMU-UHFFFAOYNA-N
SmilesN=1C=CC=C(C1)C2NCCCC2
SuperclassAlkaloids and derivatives
Class

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)1
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)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)162.234
Computed dipole moment(dipole)2.088
Total solvent accessible surface area (SASA)400.027
Hydrophobic component of SASA (FOSA)197.217
Hydrophilic component of SASA (FISA)46.828
Pie component of the SASA (PISA)155.981
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)642.809
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0067842
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0074995
Globularity descriptor (glob)0.900458
Predicted polarizability in cubic angstroms (QPpolrz)21.061
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.883
Predicted octanol/gas partition coefficient (QPlogPoct)9.414
Predicted water/gas partition coefficient (QPlogPw)6.481
Predicted octanol/water partition coefficient (QPlogPo/w)1.308
Predicted aqueous solubility (QPlogS)-1.005
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.722
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.613
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)888.64
Predicted brain/blood partition coefficient (QPlogBB)0.577
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)481.735
Predicted skin permeability, log Kp (QPlogKp)-3.896
PM3 calculated ionization potential (IP(ev))9.31
PM3 calculated electron affinity (EA(eV))0.061
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.178
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.383
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)27.228
Number of nitrogen and oxygen atoms (#NandO)2
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
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SwissTargetPrediction and SEA
Q9Y5N1HRH3Histamine H3 receptorT64765SwissTargetPrediction
P08173CHRM4Muscarinic acetylcholine receptor M4T20709SwissTargetPrediction
P36544CHRNA7Neuronal acetylcholine receptor protein alpha-7 subunitT34429SwissTargetPrediction and SEA
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
O60341KDM1ALysine-specific histone demethylase 1T16739SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SwissTargetPrediction
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SwissTargetPrediction and SEA
P11509CYP2A6Cytochrome P450 2A6T06455SEA
P11086PNMTPhenylethanolamine N-methyltransferaseT56496SwissTargetPrediction
P56524HDAC4Histone deacetylase 4T63816SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P41146OPRL1Nociceptin receptorT52921SwissTargetPrediction
Q86TI2DPP9Dipeptidyl peptidase IXT66252SwissTargetPrediction
P30926CHRNB4Neuronal acetylcholine receptor; alpha2/beta4T73724SwissTargetPrediction and SEA
Q15822CHRNA2Neuronal acetylcholine receptor; alpha2/beta2T55815SwissTargetPrediction
P17787CHRNB2Nicotinic acetylcholine receptor alpha2/beta2T82543SEA
Q9UMJ8GBA1Lysosomal acid glucosylceramidaseT63243SEA
P02708CHRNA1Neuronal acetylcholine receptor alpha-1T04689SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T20709DI0037Asthma[ICD-11: CA23]P08173CHRM4
T20709DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]P08173CHRM4
T20709DI0166Glaucoma[ICD-11: 9C61]P08173CHRM4
T20709DI0293Nausea/vomiting[ICD-11: MD90]P08173CHRM4
T20709DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08173CHRM4
T34429DI0101Corneal disease[ICD-11: 9A76-9A78]P36544CHRNA7
T34429DI0370Schizophrenia[ICD-11: 6A20]P36544CHRNA7
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T16739DI0012Acute myeloid leukaemia[ICD-11: 2A60]O60341KDM1A
T16739DI0025Alzheimer disease[ICD-11: 8A20]O60341KDM1A
T16739DI0138Ewing sarcoma[ICD-11: 2B52]O60341KDM1A
T16739DI0238Lung cancer[ICD-11: 2C25]O60341KDM1A
T16739DI0241Lymphoma[ICD-11: 2A80-2A86]O60341KDM1A
T16739DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O60341KDM1A
T16739DI0284Myelodysplastic syndrome[ICD-11: 2A37]O60341KDM1A
T16739DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60341KDM1A
T16739DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O60341KDM1A
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T48873DI0079Choreiform disorder[ICD-11: 8A01]Q05940SLC18A2
T48873DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]Q05940SLC18A2
T48873DI0129Dystonic disorder[ICD-11: 8A02]Q05940SLC18A2
T48873DI0137Essential hypertension[ICD-11: BA00]Q05940SLC18A2
T48873DI0190Hypertension[ICD-11: BA00-BA04]Q05940SLC18A2
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
T52921DI0039Atopic eczema[ICD-11: EA80]P41146OPRL1
T52921DI0117Depression[ICD-11: 6A70-6A7Z]P41146OPRL1
T52921DI0173Headache[ICD-11: 8A80-8A84]P41146OPRL1
T52921DI0175Heart failure[ICD-11: BD10-BD1Z]P41146OPRL1
T66252DI0300Neutropenia[ICD-11: 4B00]Q86TI2DPP9
T73724DI0301Nicotine use disorder[ICD-11: 6C4A]P30926CHRNB4
T55815DI0101Corneal disease[ICD-11: 9A76-9A78]Q15822CHRNA2
T55815DI0117Depression[ICD-11: 6A70-6A7Z]Q15822CHRNA2
T55815DI0166Glaucoma[ICD-11: 9C61]Q15822CHRNA2
T55815DI0301Nicotine use disorder[ICD-11: 6C4A]Q15822CHRNA2
T55815DI0411Tonus and reflex abnormality[ICD-11: MB47]Q15822CHRNA2
T82543DI0301Nicotine use disorder[ICD-11: 6C4A]P17787CHRNB2
T63243DI0242Lysosomal disease[ICD-11: 5C56]Q9UMJ8GBA1
T04689DI0411Tonus and reflex abnormality[ICD-11: MB47]P02708CHRNA1

Copyright © 2025