Jubanine C



Compound IDCDAMM01815
Common nameJubanine C
IUPAC nameN-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
Molecular formulaC39H47N5O5

Experimental data

Retention time11.55
Adduct[M+H]+
Actual mz666.358
Theoretical mz666.365
Error10.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0661

Identifiers and class information

Inchi keyJMILOTKBOBTKBB-FCQUAONHNA-N
SmilesO=C1NC=CC=2C=CC(OC(C=3C=CC=CC3)C(NC(=O)C4N(C(=O)C(N(C)C)C(C)CC)CCC4)C(=O)NC1CC=5C=CC=CC5)=CC2
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and 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)3
Number of rotatable bonds (#rotor)8
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)665.831
Computed dipole moment(dipole)2.686
Total solvent accessible surface area (SASA)937.011
Hydrophobic component of SASA (FOSA)447.992
Hydrophilic component of SASA (FISA)57.967
Pie component of the SASA (PISA)431.052
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1953
Number of hydrogen bond donors (donorHB)1.5
Number of hydrogen bond acceptors (accptHB)11.75
Free energy of solvation of dipole (dip^2/V)0.0036929
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0153581
Globularity descriptor (glob)0.806409
Predicted polarizability in cubic angstroms (QPpolrz)70.985
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.767
Predicted octanol/gas partition coefficient (QPlogPoct)32.697
Predicted water/gas partition coefficient (QPlogPw)20.004
Predicted octanol/water partition coefficient (QPlogPo/w)4.245
Predicted aqueous solubility (QPlogS)-5.025
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.939
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.323
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)357.188
Predicted brain/blood partition coefficient (QPlogBB)-0.114
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)370.374
Predicted skin permeability, log Kp (QPlogKp)-2.364
PM3 calculated ionization potential (IP(ev))8.948
PM3 calculated electron affinity (EA(eV))0.171
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)0.229
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)84.537
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)36.458
Van der Waals surface area (PSA)117.994
Number of nitrogen and oxygen atoms (#NandO)10
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
P15144ANPEPAminopeptidase NT67272SEA
P00734F2ThrombinT94033SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SEA
P00747PLGPlasminogenT89034SEA
P12955PEPDXaa-Pro dipeptidaseT94823SEA
P17655CAPN2Calpain 2T86837SEA
P42575CASP2Caspase-2T09128SEA
P35270SPRSubstance-P receptorT47094SEA
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SEA
Q9UBU3GHRLAppetite-regulating hormoneT06850SEA
Q92847GHSRGhrelin receptorT59604SEA
P23946CMA1ChymaseT05114SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
Q13490BIRC2Baculoviral IAP repeat-containing protein 2T84780SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
P14091CTSECathepsin ET16891SEA
P30989NTSR1Neurotensin receptor 1T02728SEA
P42226STAT6Signal transducer and activator of transcription 6T20585SEA
Q9UNI1CELA1Elastase 1T22839SEA
P62937PPIACyclophilin AT47081SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
Q13451FKBP5Peptidyl-prolyl cis-trans isomerase FKBP5T98337SEA
P10144GZMBGranzyme BT08298SEA
P08311CTSGCathepsin GT86385SEA
O43895XPNPEP2Xaa-Pro aminopeptidase 2T68320SEA
O60235TMPRSS11DTransmembrane protease serine 11DT00302SEA
P22735TGM1Protein-glutamine gamma-glutamyltransferase KT63217SEA
O95665NTSR2Neurotensin receptor type 2T95605SEA
O15393TMPRSS2HUMAN transmembrane protease serine 2T99908SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
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
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T89034DI0030Angina pectoris[ICD-11: BA40]P00747PLG
T89034DI0052Bleeding disorder[ICD-11: GA20-GA21]P00747PLG
T89034DI0254Menopausal disorder[ICD-11: GA30]P00747PLG
T89034DI0287Myocardial infarction[ICD-11: BA41-BA43]P00747PLG
T89034DI0345Procedure injury[ICD-11: NE81]P00747PLG
T89034DI0357Pulmonary thromboembolism[ICD-11: BB00]P00747PLG
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T79232DI0009Acute diabete complication[ICD-11: 5A2Y]P37288AVPR1A
T79232DI0041Autism spectrum disorder[ICD-11: 6A02]P37288AVPR1A
T79232DI0190Hypertension[ICD-11: BA00-BA04]P37288AVPR1A
T79232DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P37288AVPR1A
T79232DI0236Localisation[ICD-11: N.A.]P37288AVPR1A
T06850DI0120Diabetes mellitus[ICD-11: 5A10]Q9UBU3GHRL
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
T05114DI0039Atopic eczema[ICD-11: EA80]P23946CMA1
T05114DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P23946CMA1
T05114DI0169Gram-positive bacterial infection[ICD-11: 1B74-1F40]P23946CMA1
T05114DI0175Heart failure[ICD-11: BD10-BD1Z]P23946CMA1
T05114DI0229Left ventricular failure[ICD-11: BD11]P23946CMA1
T05114DI0287Myocardial infarction[ICD-11: BA41-BA43]P23946CMA1
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T84780DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13490BIRC2
T02728DI0207Indeterminate colitis[ICD-11: DD72]P30989NTSR1
T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
T47081DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P62937PPIA
T59881DI0009Acute diabete complication[ICD-11: 5A2Y]P47901AVPR1B
T59881DI0041Autism spectrum disorder[ICD-11: 6A02]P47901AVPR1B
T59881DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P47901AVPR1B
T08298DI0029Aneurysm/dissection[ICD-11: BD50]P10144GZMB
T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG
T63217DI0045Autosomal Recessive Ichthyosis[ICD-11: EC20]P22735TGM1
T99908DI0106COVID-19[ICD-11: 1D6Y]O15393TMPRSS2

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