Pipercide



Compound IDCDAMM01032
Common namePipercide
IUPAC name11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
Molecular formulaC22H29NO3

Experimental data

Retention time11.48
Adduct[M+H]+
Actual mz356.226
Theoretical mz356.222
Error10.17
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8479

Identifiers and class information

Inchi keyRPOYGOULCHMVBB-ADDDGJNWSA-N
SmilesO=C(C=CC=CCCCCC=CC1=CC=C2OCOC2=C1)NCC(C)C
SuperclassOrganoheterocyclic compounds
ClassBenzodioxoles

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)11
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)355.476
Computed dipole moment(dipole)6.529
Total solvent accessible surface area (SASA)617.666
Hydrophobic component of SASA (FOSA)443.473
Hydrophilic component of SASA (FISA)39.577
Pie component of the SASA (PISA)134.616
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1205.03
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0353801
Index of cohesive interaction in solids (ACxDN^.5/SA)0.006476
Globularity descriptor (glob)0.886631
Predicted polarizability in cubic angstroms (QPpolrz)36.294
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.932
Predicted octanol/gas partition coefficient (QPlogPoct)15.373
Predicted water/gas partition coefficient (QPlogPw)5.368
Predicted octanol/water partition coefficient (QPlogPo/w)5.08
Predicted aqueous solubility (QPlogS)-4.283
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.311
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.008
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4174.35
Predicted brain/blood partition coefficient (QPlogBB)-0.435
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2318.11
Predicted skin permeability, log Kp (QPlogKp)-0.719
PM3 calculated ionization potential (IP(ev))9.037
PM3 calculated electron affinity (EA(eV))0.581
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.675
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)52.13
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
O15379HDAC3Histone deacetylase 3T05090SwissTargetPrediction
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
Q9UBN7HDAC6Histone deacetylase 6T22274SwissTargetPrediction
P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
Q8NER1TRPV1Vanilloid receptorT83193SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P13497BMP1Bone morphogenetic protein 1T53350SEA
P20701ITGALIntercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2T35640SEA
O15111CHUKInhibitor of NF-kappa-B kinase (IKK)T78429SwissTargetPrediction
P05362ICAM1Intercellular adhesion molecule-1T26203SEA
Q15078CDK5R1Cyclin-dependent kinase 5/CDK5 activator 1T09513SEA
P23443RPS6KB1Ribosomal protein S6 kinase 1T94479SwissTargetPrediction
Q00535CDK5Cyclin-dependent kinase 5/CDK5 activator 1T20973SEA
O00763ACACBAcetyl-CoA carboxylase 2T08922SwissTargetPrediction
Q08881ITKTyrosine-protein kinase ITK/TSKT77537SwissTargetPrediction
Q16602CALCRLCalcitonin gene-related peptide type 1 receptorT02226SwissTargetPrediction
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SwissTargetPrediction and SEA
Q96GD4AURKBSerine/threonine-protein kinase Aurora-BT46781SwissTargetPrediction
P00374DHFRDihydrofolate reductaseT17345SwissTargetPrediction
Q92630DYRK2Dual-specificity tyrosine-phosphorylation regulated kinase 2T39486SEA
Q7RTX1TAS1R1Taste receptorT41263SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T22274DI0274Multiple myeloma[ICD-11: 2A83]Q9UBN7HDAC6
T22274DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBN7HDAC6
T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T35640DI0351Psoriasis[ICD-11: EA90]P20701ITGAL
T35640DI0436Visual system disease[ICD-11: 9E1Z]P20701ITGAL
T78429DI0250Mature B-cell lymphoma[ICD-11: 2A85]O15111CHUK
T26203DI0436Visual system disease[ICD-11: 9E1Z]P05362ICAM1
T94479DI0025Alzheimer disease[ICD-11: 8A20]P23443RPS6KB1
T94479DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P23443RPS6KB1
T94479DI0419Ulcerative colitis[ICD-11: DD71]P23443RPS6KB1
T20973DI0308Obesity[ICD-11: 5B80-5B81]Q00535CDK5
T08922DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O00763ACACB
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T46781DI0009Acute diabete complication[ICD-11: 5A2Y]Q96GD4AURKB
T46781DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q96GD4AURKB
T17345DI0207Indeterminate colitis[ICD-11: DD72]P00374DHFR
T17345DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00374DHFR
T17345DI0416Tuberculosis[ICD-11: 1B10-1B12]P00374DHFR
T17345DI0427Urinary tract infection[ICD-11: GC08]P00374DHFR
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1

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