Belladonnine



Compound IDCDAMM02544
Common nameBelladonnine
IUPAC namebis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Molecular formulaC34H42N2O4

Experimental data

Retention time4.59
Adduct[M+H]+
Actual mz543.318
Theoretical mz543.321
Error5.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.258

Identifiers and class information

Inchi keyGERIGMSHTUAXSI-VSFMPYMYNA-N
SmilesO=C(OC1CC2N(C)C(CC2)C1)C3C=4C=CC=CC4C(C(=O)OC5CC6N(C)C(CC6)C5)(C=7C=CC=CC7)CC3
SuperclassBenzenoids
ClassNaphthalenes

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)4
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)542.717
Computed dipole moment(dipole)3.189
Total solvent accessible surface area (SASA)894.797
Hydrophobic component of SASA (FOSA)598.95
Hydrophilic component of SASA (FISA)33.924
Pie component of the SASA (PISA)261.923
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1718.02
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)8
Free energy of solvation of dipole (dip^2/V)0.0059213
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.77528
Predicted polarizability in cubic angstroms (QPpolrz)62.534
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.368
Predicted octanol/gas partition coefficient (QPlogPoct)25.006
Predicted water/gas partition coefficient (QPlogPw)10.883
Predicted octanol/water partition coefficient (QPlogPo/w)5.625
Predicted aqueous solubility (QPlogS)-5.895
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.543
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.87
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)293.765
Predicted brain/blood partition coefficient (QPlogBB)0.743
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)161.094
Predicted skin permeability, log Kp (QPlogKp)-4.963
PM3 calculated ionization potential (IP(ev))9.214
PM3 calculated electron affinity (EA(eV))-0.145
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.296
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)78.139
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)65.467
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P08173CHRM4Muscarinic acetylcholine receptor M4T20709SEA
P08912CHRM5Muscarinic acetylcholine receptor M5T79961SEA
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SEA
P20309CHRM3Muscarinic acetylcholine receptor M3T67684SEA
Q01959SLC6A3Dopamine transporterT55959SEA
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SEA
P41146OPRL1Nociceptin receptorT52921SEA
P46098HTR3ASerotonin 3a (5-HT3a) receptorT64591SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T79961DI0002Abnormal micturition[ICD-11: MF50]P08912CHRM5
T79961DI0032Anterior uveitis[ICD-11: 9A96]P08912CHRM5
T79961DI0034Appearance/behaviour symptom[ICD-11: MB23]P08912CHRM5
T79961DI0037Asthma[ICD-11: CA23]P08912CHRM5
T79961DI0061Brain disease[ICD-11: 8C70-8E61]P08912CHRM5
T79961DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08912CHRM5
T79961DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08912CHRM5
T79961DI0093Cognition symptoms/signs/clinical symptom[ICD-11: MB21]P08912CHRM5
T79961DI0105Cough[ICD-11: MD12]P08912CHRM5
T79961DI0124Digestive system disease[ICD-11: DE2Z]P08912CHRM5
T79961DI0145Female pelvic pain[ICD-11: GA34]P08912CHRM5
T79961DI0154Functional bladder disorder[ICD-11: GC50]P08912CHRM5
T79961DI0158Gastritis[ICD-11: DA42]P08912CHRM5
T79961DI0162General examination[ICD-11: QA00]P08912CHRM5
T79961DI0166Glaucoma[ICD-11: 9C61]P08912CHRM5
T79961DI0190Hypertension[ICD-11: BA00-BA04]P08912CHRM5
T79961DI0208Infectious gastroenteritis/colitis[ICD-11: 1A40]P08912CHRM5
T79961DI0218Irritable bowel syndrome[ICD-11: DD91]P08912CHRM5
T79961DI0307Nystagmus[ICD-11: 9C84]P08912CHRM5
T79961DI0315Oesophagus motility disorder[ICD-11: DA21]P08912CHRM5
T79961DI0324Pain[ICD-11: MG30-MG3Z]P08912CHRM5
T79961DI0329Pancreatitis[ICD-11: DC31-DC34]P08912CHRM5
T79961DI0331Parkinsonism[ICD-11: 8A00]P08912CHRM5
T79961DI0333Peptic ulcer[ICD-11: DA61]P08912CHRM5
T79961DI0338Polyuria[ICD-11: MF55]P08912CHRM5
T79961DI0411Tonus and reflex abnormality[ICD-11: MB47]P08912CHRM5
T79961DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P08912CHRM5
T79961DI0424Urgency[ICD-11: N.A.]P08912CHRM5
T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
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
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
T64591DI0087Chronic pain[ICD-11: MG30]P46098HTR3A
T64591DI0101Corneal disease[ICD-11: 9A76-9A78]P46098HTR3A
T64591DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P46098HTR3A
T64591DI0218Irritable bowel syndrome[ICD-11: DD91]P46098HTR3A
T64591DI0293Nausea/vomiting[ICD-11: MD90]P46098HTR3A

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