Tejedine



Compound IDCDAMM02214
Common nameTejedine
IUPAC namemethyl 3-[4-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxybenzoate
Molecular formulaC38H40N2O9

Experimental data

Retention time15.29
Adduct[M+H]+
Actual mz669.28
Theoretical mz669.28
Error0.86
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3801

Identifiers and class information

Inchi keyZDYMPVYROQQXLO-UHFFFAOYNA-N
SmilesO=C(OC)C1=CC=C(O)C(OC2=CC=C(C=C2)CC3C4=C(OC=5C=C6C(=O)N(C)CCC6=CC5OC)C(OC)=C(OC)C=C4CCN3C)=C1
SuperclassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)11
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)668.742
Computed dipole moment(dipole)8.008
Total solvent accessible surface area (SASA)949.724
Hydrophobic component of SASA (FOSA)619.336
Hydrophilic component of SASA (FISA)107.712
Pie component of the SASA (PISA)222.676
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1919.04
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)11
Free energy of solvation of dipole (dip^2/V)0.0334184
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0115823
Globularity descriptor (glob)0.786365
Predicted polarizability in cubic angstroms (QPpolrz)65.71
Predicted hexadecane/gas partition coefficient (QPlogPC16)18.456
Predicted octanol/gas partition coefficient (QPlogPoct)29.798
Predicted water/gas partition coefficient (QPlogPw)14.125
Predicted octanol/water partition coefficient (QPlogPo/w)5.66
Predicted aqueous solubility (QPlogS)-6.201
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.916
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.777
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)235.16
Predicted brain/blood partition coefficient (QPlogBB)-0.862
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)114.485
Predicted skin permeability, log Kp (QPlogKp)-3.727
PM3 calculated ionization potential (IP(ev))8.714
PM3 calculated electron affinity (EA(eV))0.432
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)1.097
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)63.654
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)123.151
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
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
P21728DRD1Dopamine D1 receptorT22118SEA
P21918DRD5Dopamine D5 receptorT46828SEA
P08183ABCB1P-glycoprotein 1T25258SEA
Q05397PTK2Focal adhesion kinase 1T15068SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
O43614HCRTR2Orexin receptor 2T69485SEA
O43613HCRTR1Orexin receptor 1T73482SEA
Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
Q4ZFZ2FSHRFollicle-stimulating hormone receptorT68334SEA
O75751EMTHOrganic cation transporter 3T55948SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
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
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T15068DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]Q05397PTK2
T15068DI0321Ovarian cancer[ICD-11: 2C73]Q05397PTK2
T15068DI0326Pancreatic cancer[ICD-11: 2C10]Q05397PTK2
T15068DI0334Peritoneal cancer[ICD-11: 2C51]Q05397PTK2
T15068DI0356Pulmonary hypertension[ICD-11: BB01]Q05397PTK2
T15068DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q05397PTK2
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
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
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T68334DI0144Female infertility[ICD-11: GA31]Q4ZFZ2FSHR

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