3-Epidemissidine



Compound IDCDAMM02131
Common name3-Epidemissidine
IUPAC name10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol
Molecular formulaC27H45NO

Experimental data

Retention time4.97
Adduct[M+H]+
Actual mz400.357
Theoretical mz400.357
Error0.69
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3665

Identifiers and class information

Inchi keyJALVTHFTYRPDMB-UHFFFAOYNA-N
SmilesOC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid 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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)399.659
Computed dipole moment(dipole)1.766
Total solvent accessible surface area (SASA)691.078
Hydrophobic component of SASA (FOSA)639.692
Hydrophilic component of SASA (FISA)51.386
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1332.93
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.7
Free energy of solvation of dipole (dip^2/V)0.0023396
Index of cohesive interaction in solids (ACxDN^.5/SA)0.005354
Globularity descriptor (glob)0.847572
Predicted polarizability in cubic angstroms (QPpolrz)46.548
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.147
Predicted octanol/gas partition coefficient (QPlogPoct)18.435
Predicted water/gas partition coefficient (QPlogPw)6.62
Predicted octanol/water partition coefficient (QPlogPo/w)5.244
Predicted aqueous solubility (QPlogS)-6.127
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.766
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.725
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)804.472
Predicted brain/blood partition coefficient (QPlogBB)0.425
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)432.612
Predicted skin permeability, log Kp (QPlogKp)-4.433
PM3 calculated ionization potential (IP(ev))8.942
PM3 calculated electron affinity (EA(eV))-2.326
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)1.503
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)96.696
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)27.887
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P00915CA1Carbonic anhydrase IT13201SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q15125EBPAnti-estrogen binding site (AEBS)T25317SwissTargetPrediction and SEA
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P60842EIF4A1Eukaryotic initiation factor 4A-IT86805SEA
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
O15399GRIN2DGlutamate [NMDA] receptor subunit epsilon 4T56588SEA
Q14973SLC10A1Bile acid transporterT99189SEA
P38571LIPALysosomal acid lipase/cholesteryl ester hydrolaseT24373SEA
P47870GABRB2GABA(A) receptor beta-2T80387SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA
Q14957GRIN2CGlutamate receptor ionotropic NMDA 2CT72595SEA
O14764GABRDGABA(A) receptor deltaT27376SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T86805DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P60842EIF4A1
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
T56588DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]O15399GRIN2D
T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1
T24373DI0132Enzyme deficiency[ICD-11: 5C51-5C57]P38571LIPA
T80387DI0117Depression[ICD-11: 6A70-6A7Z]P47870GABRB2
T80387DI0214Insomnia[ICD-11: 7A00-7A0Z]P47870GABRB2
T80387DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P47870GABRB2
T80387DI0411Tonus and reflex abnormality[ICD-11: MB47]P47870GABRB2
T72595DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]Q14957GRIN2C
T27376DI0117Depression[ICD-11: 6A70-6A7Z]O14764GABRD
T27376DI0214Insomnia[ICD-11: 7A00-7A0Z]O14764GABRD
T27376DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]O14764GABRD

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