(-)-Clathrotropine



Compound IDCDAMM01184
Common name(-)-Clathrotropine
IUPAC name12-hydroxy-14-(1-hydroxyethyl)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Molecular formulaC17H24N2O3

Experimental data

Retention time11.9
Adduct[M+H]+
Actual mz305.19
Theoretical mz305.186
Error10.56
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6616

Identifiers and class information

Inchi keyZVYNJRZSHUMWHS-YXBNLZLTNA-N
SmilesO=C1C=CC=C2N1CC3CC2CN4C(CC(O)CC43)C(O)C
SuperclassAlkaloids and derivatives
ClassLupin alkaloids

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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)304.388
Computed dipole moment(dipole)6.048
Total solvent accessible surface area (SASA)525.451
Hydrophobic component of SASA (FOSA)291.933
Hydrophilic component of SASA (FISA)123.596
Pie component of the SASA (PISA)109.922
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)960.474
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)8.4
Free energy of solvation of dipole (dip^2/V)0.0380841
Index of cohesive interaction in solids (ACxDN^.5/SA)0.022608
Globularity descriptor (glob)0.895962
Predicted polarizability in cubic angstroms (QPpolrz)31.408
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.422
Predicted octanol/gas partition coefficient (QPlogPoct)18.104
Predicted water/gas partition coefficient (QPlogPw)13.113
Predicted octanol/water partition coefficient (QPlogPo/w)0.62
Predicted aqueous solubility (QPlogS)-1.525
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.51
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.466
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)166.243
Predicted brain/blood partition coefficient (QPlogBB)-0.245
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)78.695
Predicted skin permeability, log Kp (QPlogKp)-5.185
PM3 calculated ionization potential (IP(ev))8.725
PM3 calculated electron affinity (EA(eV))0.208
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.357
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)70.322
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)77.868
Number of nitrogen and oxygen atoms (#NandO)5
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
P36544CHRNA7Neuronal acetylcholine receptor protein alpha-7 subunitT34429SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SwissTargetPrediction
P28221HTR1DSerotonin 1d (5-HT1d) receptorT11072SwissTargetPrediction
Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P35367HRH1Histamine H1 receptorT77913SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SwissTargetPrediction
O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
Q9HCR9PDE11APhosphodiesterase 11AT99802SwissTargetPrediction
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
T34429DI0101Corneal disease[ICD-11: 9A76-9A78]P36544CHRNA7
T34429DI0370Schizophrenia[ICD-11: 6A20]P36544CHRNA7
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
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T11072DI0264Migraine[ICD-11: 8A80]P28221HTR1D
T11072DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28221HTR1D
T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
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
T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
T77913DI0105Cough[ICD-11: MD12]P35367HRH1
T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T04689DI0411Tonus and reflex abnormality[ICD-11: MB47]P02708CHRNA1

Copyright © 2025