Neopellitorine B



Compound IDCDAMM01199
Common nameNeopellitorine B
IUPAC name1-piperidin-1-yldeca-2,4-dien-1-one
Molecular formulaC15H25NO

Experimental data

Retention time15.31
Adduct[M+H]+
Actual mz236.204
Theoretical mz236.201
Error9.42
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.999

Identifiers and class information

Inchi keyZPSGREUUQGTKDE-ZICOIJLXSA-N
SmilesO=C(C=CC=CCCCCC)N1CCCCC1
SuperclassOrganoheterocyclic compounds
ClassPiperidines

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
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)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)235.369
Computed dipole moment(dipole)4.468
Total solvent accessible surface area (SASA)592.232
Hydrophobic component of SASA (FOSA)513.489
Hydrophilic component of SASA (FISA)38.622
Pie component of the SASA (PISA)40.121
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)987.831
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0202092
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.809956
Predicted polarizability in cubic angstroms (QPpolrz)29.267
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.847
Predicted octanol/gas partition coefficient (QPlogPoct)10.345
Predicted water/gas partition coefficient (QPlogPw)3.091
Predicted octanol/water partition coefficient (QPlogPo/w)4.058
Predicted aqueous solubility (QPlogS)-4.73
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.716
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.798
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4262.35
Predicted brain/blood partition coefficient (QPlogBB)-0.251
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2370.97
Predicted skin permeability, log Kp (QPlogKp)-1.418
PM3 calculated ionization potential (IP(ev))9.203
PM3 calculated electron affinity (EA(eV))0.397
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)0.386
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)28.353
Number of nitrogen and oxygen atoms (#NandO)2
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
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction and SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
Q99685MGLLMonoglyceride lipaseT18664SEA
P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
P32249EBI2EBV-induced G-protein coupled receptor 2T59577SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1

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