Nummularine O



Compound IDCDAMM00769
Common nameNummularine O
IUPAC nameN-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide
Molecular formulaC42H45N5O6

Experimental data

Retention time6.35
Adduct[M+Na]+
Actual mz738.32
Theoretical mz738.326
Error7.88
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7508

Identifiers and class information

Inchi keyNGPXLVQKRYROAU-LSDHQDQONA-N
SmilesO=C1NC=CC=2C=C(OC3CCN(C(=O)C(NC(=O)C(NC)CC=4C=CC=CC4)CC=5C=CC=CC5)C3C(=O)NC1CC=6C=CC=CC6)C=CC2OC
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)6
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)11
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)715.847
Computed dipole moment(dipole)7.62
Total solvent accessible surface area (SASA)972.706
Hydrophobic component of SASA (FOSA)326.849
Hydrophilic component of SASA (FISA)117.133
Pie component of the SASA (PISA)528.724
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2057.03
Number of hydrogen bond donors (donorHB)3.25
Number of hydrogen bond acceptors (accptHB)12.75
Free energy of solvation of dipole (dip^2/V)0.028226
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0236304
Globularity descriptor (glob)0.804164
Predicted polarizability in cubic angstroms (QPpolrz)74.155
Predicted hexadecane/gas partition coefficient (QPlogPC16)22.132
Predicted octanol/gas partition coefficient (QPlogPoct)37.626
Predicted water/gas partition coefficient (QPlogPw)23.218
Predicted octanol/water partition coefficient (QPlogPo/w)3.984
Predicted aqueous solubility (QPlogS)-5.183
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.923
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.825
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)120.396
Predicted brain/blood partition coefficient (QPlogBB)-0.908
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)91.663
Predicted skin permeability, log Kp (QPlogKp)-2.822
PM3 calculated ionization potential (IP(ev))9.021
PM3 calculated electron affinity (EA(eV))0.82
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)0.171
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)61.596
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)25.304
Van der Waals surface area (PSA)148.551
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P00797RENReninT61622SEA
P15144ANPEPAminopeptidase NT67272SEA
P98170XIAPInhibitor of apoptosis protein 3T16769SEA
P07339CTSDCathepsin DT67102SEA
P17655CAPN2Calpain 2T86837SEA
Q01726MC1RMelanocortin receptor 1T35842SEA
P41968MC3RMelanocortin receptor 3T76846SEA
Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SEA
P20142PGCPepsinogen C (by homology)T45601SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
P14091CTSECathepsin ET16891SEA
Q9BYF1ACE2Angiotensin-converting enzyme 2T27889SEA
P32239CCKBRCholecystokinin B receptor (by homology)T05849SEA
P28074PSMB5Proteasome Macropain subunit MB1T49031SEA
P21452TACR2Neurokinin 2 receptorT52790SEA
P26010ITGB7Integrin alpha-4/beta-7T07403SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
P42226STAT6Signal transducer and activator of transcription 6T20585SEA
P28065PSMB9Proteasome subunit beta type-9T06792SEA
P28062PSMB8Proteasome subunit beta type-8T77350SEA
Q9UNI1CELA1Elastase 1T22839SEA
P47901AVPR1BVasopressin V1b receptorT59881SEA
Q13451FKBP5Peptidyl-prolyl cis-trans isomerase FKBP5T98337SEA
P21462FPR1Formyl peptide receptor 1T87831SEA
P40306PSMB1026S proteosomeT09022SEA
Q9HB89NMUR1Neuromedin-U receptor 1T83382SEA
P25786PSMA1Core proteasome 20S complexT61997SEA
P28072PSMB6Proteasome beta-1T54973SEA
Q99436PSMB7Proteasome beta-2T55986SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
T86837DI0106COVID-19[ICD-11: 1D6Y]P17655CAPN2
T35842DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]Q01726MC1R
T35842DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]Q01726MC1R
T76846DI0308Obesity[ICD-11: 5B80-5B81]P41968MC3R
T76846DI0378Sexual dysfunction[ICD-11: HA00-HA01]P41968MC3R
T76846DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P41968MC3R
T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
T27889DI0009Acute diabete complication[ICD-11: 5A2Y]Q9BYF1ACE2
T27889DI0217Intrathoracic organs injury[ICD-11: NB32]Q9BYF1ACE2
T27889DI0356Pulmonary hypertension[ICD-11: BB01]Q9BYF1ACE2
T05849DI0122Diagnostic imaging[ICD-11: N.A.]P32239CCKBR
T05849DI0327Pancreatic internal secretion disorder[ICD-11: 5A4Y]P32239CCKBR
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T07403DI0107Crohn disease[ICD-11: DD70]P26010ITGB7
T77350DI0274Multiple myeloma[ICD-11: 2A83]P28062PSMB8
T22839DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q9UNI1CELA1
T22839DI0065Bronchitis[ICD-11: CA20]Q9UNI1CELA1
T59881DI0009Acute diabete complication[ICD-11: 5A2Y]P47901AVPR1B
T59881DI0041Autism spectrum disorder[ICD-11: 6A02]P47901AVPR1B
T59881DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P47901AVPR1B
T87831DI0333Peptic ulcer[ICD-11: DA61]P21462FPR1

Copyright © 2025