Corydaline



Compound IDCDAMM00155
Common nameCorydaline
IUPAC name(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Molecular formulaC22H27NO4

Experimental data

Retention time45.92
Adduct[M+H]+
Actual mz370.2
Theoretical mz370.201
Error2.64
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2796

Identifiers and class information

Inchi keyVRSRXLJTYQVOHC-SAMUYYGGNA-N
SmilesCC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
SuperclassAlkaloids and derivatives
ClassProtoberberine alkaloids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)369.46
Computed dipole moment(dipole)1.846
Total solvent accessible surface area (SASA)645.85
Hydrophobic component of SASA (FOSA)536.054
Hydrophilic component of SASA (FISA)0.734
Pie component of the SASA (PISA)109.062
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1182.54
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0028808
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.837357
Predicted polarizability in cubic angstroms (QPpolrz)39.644
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.978
Predicted octanol/gas partition coefficient (QPlogPoct)14.998
Predicted water/gas partition coefficient (QPlogPw)6.063
Predicted octanol/water partition coefficient (QPlogPo/w)4.171
Predicted aqueous solubility (QPlogS)-3.967
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.307
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.41
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2431.3
Predicted brain/blood partition coefficient (QPlogBB)0.714
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1429.8
Predicted skin permeability, log Kp (QPlogKp)-2.827
PM3 calculated ionization potential (IP(ev))8.587
PM3 calculated electron affinity (EA(eV))-0.154
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)0.544
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)34.075
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)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
Q99720SIGMAR1Sigma opioid receptorT46360SEA
P14416DRD2Dopamine D2 receptorT67162SEA
P27487DPP4Dipeptidyl peptidase IVT31391SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
P08913ADRA2AAlpha-2a adrenergic receptorT11448SEA
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SEA
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
P13726F3Coagulation factor VII/tissue factorT72702SEA
P35462DRD3Dopamine D3 receptorT02551SEA
P21728DRD1Dopamine D1 receptorT22118SEA
P21918DRD5Dopamine D5 receptorT46828SEA
P18825ADRA2CAdrenergic receptor alpha-2T01777SEA
P33527ABCC1Multidrug resistance-associated protein 1T11288SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
P49286MTNR1BMelatonin receptor 1BT48268SEA
P18089ADRA2BAlpha-2b adrenergic receptorT41580SEA
O43614HCRTR2Orexin receptor 2T69485SEA
O43613HCRTR1Orexin receptor 1T73482SEA
Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
P51511MMP15Matrix metalloproteinase 15T81658SEA
Q9Y3Q4HCN4Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4T30286SEA
O75884RBBP9Putative hydrolase RBBP9T12084SEA
Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
Q01064PDE1BPhosphodiesterase 1BT77613SEA
P54750PDE1APhosphodiesterase 1AT81637SEA
O75751EMTHOrganic cation transporter 3T55948SEA

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
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
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
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
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
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
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
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
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
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
T11288DI0167Gout[ICD-11: FA25]P33527ABCC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
T69485DI0214Insomnia[ICD-11: 7A00-7A0Z]O43614HCRTR2
T73482DI0117Depression[ICD-11: 6A70-6A7Z]O43613HCRTR1
T73482DI0214Insomnia[ICD-11: 7A00-7A0Z]O43613HCRTR1
T73482DI0317Opioid use disorder[ICD-11: 6C43]O43613HCRTR1
T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2
T77613DI0265Mild neurocognitive disorder[ICD-11: 6D71]Q01064PDE1B

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