Delelatine



Compound IDCDAMM01513
Common nameDelelatine
IUPAC name14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
Molecular formulaC24H37NO6

Experimental data

Retention time8.66
Adduct[M+H]+
Actual mz436.269
Theoretical mz436.269
Error0.86
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3015

Identifiers and class information

Inchi keyRLBOHEVJVBXZQZ-UHFFFAOYNA-N
SmilesOC1C2CC3C1C4(OCOC54C(O)C6C7(C)CN(CC)C5C36C(OC)CC7)CC2OC
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)5
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)435.559
Computed dipole moment(dipole)4.019
Total solvent accessible surface area (SASA)647.703
Hydrophobic component of SASA (FOSA)582.955
Hydrophilic component of SASA (FISA)64.748
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1257.19
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)10.3
Free energy of solvation of dipole (dip^2/V)0.0128463
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0224893
Globularity descriptor (glob)0.869739
Predicted polarizability in cubic angstroms (QPpolrz)40.948
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.812
Predicted octanol/gas partition coefficient (QPlogPoct)21.62
Predicted water/gas partition coefficient (QPlogPw)13.69
Predicted octanol/water partition coefficient (QPlogPo/w)1.904
Predicted aqueous solubility (QPlogS)-2.509
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.993
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.366
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)600.894
Predicted brain/blood partition coefficient (QPlogBB)0.09
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)315.599
Predicted skin permeability, log Kp (QPlogKp)-4.295
PM3 calculated ionization potential (IP(ev))8.781
PM3 calculated electron affinity (EA(eV))-2.06
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.094
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.827
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)68.041
Number of nitrogen and oxygen atoms (#NandO)7
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
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
P11940PABPC1Polyadenylate-binding protein 1T58679SwissTargetPrediction
O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
Q13126MTAPS-methyl-5-thioadenosine phosphorylaseT40787SwissTargetPrediction

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
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
T58679DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11940PABPC1
T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
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
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
T40787DI0275Multiple sclerosis[ICD-11: 8A40]Q13126MTAP

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