Norconessine



Compound IDCDAMM01428
Common nameNorconessine
IUPAC nameN,6,7,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
Molecular formulaC23H38N2

Experimental data

Retention time19
Adduct[M+H]+
Actual mz343.306
Theoretical mz343.31
Error11.87
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4123

Identifiers and class information

Inchi keyUBWOPONWVXRTKE-VVJRUZARNA-N
SmilesC1=C2CC(NC)CCC2(C)C3CCC45CN(C)C(C)C5CCC4C3C1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)2
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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)342.567
Computed dipole moment(dipole)1.096
Total solvent accessible surface area (SASA)618.342
Hydrophobic component of SASA (FOSA)582.776
Hydrophilic component of SASA (FISA)13.746
Pie component of the SASA (PISA)21.82
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1174.31
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0010223
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0056603
Globularity descriptor (glob)0.870547
Predicted polarizability in cubic angstroms (QPpolrz)40.408
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.649
Predicted octanol/gas partition coefficient (QPlogPoct)16.027
Predicted water/gas partition coefficient (QPlogPw)6.141
Predicted octanol/water partition coefficient (QPlogPo/w)4.079
Predicted aqueous solubility (QPlogS)-3.665
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.77
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.183
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)456.403
Predicted brain/blood partition coefficient (QPlogBB)1.179
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)259.361
Predicted skin permeability, log Kp (QPlogKp)-5.725
PM3 calculated ionization potential (IP(ev))8.998
PM3 calculated electron affinity (EA(eV))-0.958
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)1.109
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)18.52
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
Q9Y5N1HRH3Histamine H3 receptorT64765SwissTargetPrediction and SEA
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
P03372ESR1Estrogen receptor alphaT02506SEA
Q13133NR1H3LXR-alphaT52297SEA
P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P05093CYP17A1Cytochrome P450 17A1T89041SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T64765DI0392Somnolence[ICD-11: MG42]Q9Y5N1HRH3
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
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
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1

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