Thalibealine



Compound IDCDAMM02196
Common nameThalibealine
IUPAC name2,3,10,11-tetramethoxy-12-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Molecular formulaC42H48N2O9

Experimental data

Retention time9.17
Adduct[M+K]+
Actual mz763.299
Theoretical mz763.299
Error0.86
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3473

Identifiers and class information

Inchi keyAFLFUXQTWZZMDX-WRKQDWSKNA-N
SmilesO(C=1C=C2C(=CC1OC)C=3C(OC)=C(OC)C(OC)=C4C3C(N(C)CC4)C2)C=5C(OC)=C(OC)C=C6C5CC7C8=CC(OC)=C(OC)C=C8CCN7C6
SuperclassAlkaloids and derivatives
ClassProtoberberine alkaloids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)10
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)10
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)724.849
Computed dipole moment(dipole)3.41
Total solvent accessible surface area (SASA)1096.39
Hydrophobic component of SASA (FOSA)979.038
Hydrophilic component of SASA (FISA)10.313
Pie component of the SASA (PISA)107.04
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2148.33
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)10.5
Free energy of solvation of dipole (dip^2/V)0.0054123
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.734402
Predicted polarizability in cubic angstroms (QPpolrz)74.424
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.41
Predicted octanol/gas partition coefficient (QPlogPoct)29.87
Predicted water/gas partition coefficient (QPlogPw)11.293
Predicted octanol/water partition coefficient (QPlogPo/w)7.197
Predicted aqueous solubility (QPlogS)-7.429
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.015
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.792
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)491.926
Predicted brain/blood partition coefficient (QPlogBB)0.63
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)281.248
Predicted skin permeability, log Kp (QPlogKp)-4.498
PM3 calculated ionization potential (IP(ev))8.499
PM3 calculated electron affinity (EA(eV))0.486
Number of likely metabolic reactions (#metab)16
Prediction of binding to human serum albumin (QPlogKhsa)1.621
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)78.392
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)74.138
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P14416DRD2Dopamine D2 receptorT67162SEA
P27487DPP4Dipeptidyl peptidase IVT31391SEA
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SEA
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
P13726F3Coagulation factor VII/tissue factorT72702SEA
P21728DRD1Dopamine D1 receptorT22118SEA
P21918DRD5Dopamine D5 receptorT46828SEA
Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
O75884RBBP9Putative hydrolase RBBP9T12084SEA
Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
P54750PDE1APhosphodiesterase 1AT81637SEA
O95551TDP2Tyrosyl-DNA phosphodiesterase 2T04696SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
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
T78709DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P08908HTR1A
T78709DI0117Depression[ICD-11: 6A70-6A7Z]P08908HTR1A
T78709DI0190Hypertension[ICD-11: BA00-BA04]P08908HTR1A
T78709DI0264Migraine[ICD-11: 8A80]P08908HTR1A
T78709DI0270Mood disorder[ICD-11: 6A60-6E23]P08908HTR1A
T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
T46828DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21918DRD5
T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2

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