Daphmacropodine



Compound IDCDAMM00950
Common nameDaphmacropodine
IUPAC name[7-hydroxy-1,5-dimethyl-8-[2-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate
Molecular formulaC32H51NO4

Experimental data

Retention time14.83
Adduct[M+H]+
Actual mz514.391
Theoretical mz514.389
Error2.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0452

Identifiers and class information

Inchi keyQCDMEBFUPVLRNE-COFKBPIHNA-N
SmilesO=C(OC1CCC2(OC(O)C1(C)C2CCC34C5N6CC(CCC67CCCC73)C4(C)CCC5C(C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)6
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)513.759
Computed dipole moment(dipole)4.113
Total solvent accessible surface area (SASA)735.692
Hydrophobic component of SASA (FOSA)650.739
Hydrophilic component of SASA (FISA)84.953
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1532.48
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.45
Free energy of solvation of dipole (dip^2/V)0.0110366
Index of cohesive interaction in solids (ACxDN^.5/SA)0.007408
Globularity descriptor (glob)0.873773
Predicted polarizability in cubic angstroms (QPpolrz)51.323
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.043
Predicted octanol/gas partition coefficient (QPlogPoct)21.38
Predicted water/gas partition coefficient (QPlogPw)7.577
Predicted octanol/water partition coefficient (QPlogPo/w)5.553
Predicted aqueous solubility (QPlogS)-5.448
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.475
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.301
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)386.534
Predicted brain/blood partition coefficient (QPlogBB)-0.141
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)195.897
Predicted skin permeability, log Kp (QPlogKp)-4.572
PM3 calculated ionization potential (IP(ev))9.252
PM3 calculated electron affinity (EA(eV))-1.023
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)1.491
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)79.846
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)67.656
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
P21917DRD4Dopamine D4 receptorT24983SwissTargetPrediction
P08588ADRB1Beta-1 adrenergic receptorT44068SwissTargetPrediction
P08908HTR1ASerotonin 1a (5-HT1a) receptorT78709SwissTargetPrediction
Q99705MCHR1Melanin-concentrating hormone receptor 1T09572SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P32245MC4RMelanocortin receptor 4T72458SwissTargetPrediction
P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
P41146OPRL1Nociceptin receptorT52921SwissTargetPrediction
O43497CACNA1GVoltage-gated T-type calcium channel alpha-1G subunitT64795SwissTargetPrediction
P49682CXCR3C-X-C chemokine receptor type 3T25315SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
T44068DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08588ADRB1
T44068DI0037Asthma[ICD-11: CA23]P08588ADRB1
T44068DI0068Cardiac arrhythmia[ICD-11: BC9Z]P08588ADRB1
T44068DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08588ADRB1
T44068DI0088Circulatory system disease[ICD-11: BE2Z]P08588ADRB1
T44068DI0097Conduction disorder[ICD-11: BC63]P08588ADRB1
T44068DI0102Coronary atherosclerosis[ICD-11: BA52]P08588ADRB1
T44068DI0137Essential hypertension[ICD-11: BA00]P08588ADRB1
T44068DI0166Glaucoma[ICD-11: 9C61]P08588ADRB1
T44068DI0175Heart failure[ICD-11: BD10-BD1Z]P08588ADRB1
T44068DI0190Hypertension[ICD-11: BA00-BA04]P08588ADRB1
T44068DI0264Migraine[ICD-11: 8A80]P08588ADRB1
T44068DI0375Sepsis[ICD-11: 1G40-1G41]P08588ADRB1
T44068DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P08588ADRB1
T44068DI0434Ventricular tachyarrhythmia[ICD-11: BC71]P08588ADRB1
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
T09572DI0308Obesity[ICD-11: 5B80-5B81]Q99705MCHR1
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
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
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
T64795DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O43497CACNA1G
T64795DI0190Hypertension[ICD-11: BA00-BA04]O43497CACNA1G
T64795DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]O43497CACNA1G
T64795DI0326Pancreatic cancer[ICD-11: 2C10]O43497CACNA1G
T64795DI0370Schizophrenia[ICD-11: 6A20]O43497CACNA1G
T25315DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P49682CXCR3
T25315DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P49682CXCR3
T25315DI0351Psoriasis[ICD-11: EA90]P49682CXCR3
T25315DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P49682CXCR3

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