Mauritine J



Compound IDCDAMM01839
Common nameMauritine J
IUPAC nameN-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
Molecular formulaC37H48N6O5

Experimental data

Retention time4.09
Adduct[M+H]+
Actual mz657.38
Theoretical mz657.376
Error5.21
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5089

Identifiers and class information

Inchi keyVRDSBADVLUFDMM-ADYTZRQSNA-N
SmilesO=C1NC=CC=2C=CC(OC3CCN(C(=O)C(NC(=O)C(NC)C(C)CC)CC4=CNC=5C=CC=CC54)C3C(=O)NC1C(C)CC)=CC2
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)10
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)656.823
Computed dipole moment(dipole)7.628
Total solvent accessible surface area (SASA)931.146
Hydrophobic component of SASA (FOSA)525.896
Hydrophilic component of SASA (FISA)101.275
Pie component of the SASA (PISA)303.975
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1943.13
Number of hydrogen bond donors (donorHB)3.5
Number of hydrogen bond acceptors (accptHB)11.25
Free energy of solvation of dipole (dip^2/V)0.0299429
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0226031
Globularity descriptor (glob)0.808752
Predicted polarizability in cubic angstroms (QPpolrz)68.092
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.529
Predicted octanol/gas partition coefficient (QPlogPoct)34.632
Predicted water/gas partition coefficient (QPlogPw)21.433
Predicted octanol/water partition coefficient (QPlogPo/w)3.698
Predicted aqueous solubility (QPlogS)-4.764
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.773
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.679
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)138.145
Predicted brain/blood partition coefficient (QPlogBB)-0.673
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)133.269
Predicted skin permeability, log Kp (QPlogKp)-3.418
PM3 calculated ionization potential (IP(ev))8.301
PM3 calculated electron affinity (EA(eV))0.424
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)0.193
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)60.987
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)36.692
Van der Waals surface area (PSA)143.015
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)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P00797RENReninT61622SEA
P08473MMENeprilysinT05409SEA
P08253MMP2Matrix metalloproteinase 2T68251SEA
P22894MMP8Matrix metalloproteinase 8T08856SEA
P14780MMP9Matrix metalloproteinase 9T54156SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
P09237MMP7Matrix metalloproteinase 7T73475SEA
P13497BMP1Bone morphogenetic protein 1T53350SEA
P35270SPRSubstance-P receptorT47094SEA
P07711CTSLCathepsin LT98691SEA
P32245MC4RMelanocortin receptor 4T72458SEA
P07858CTSBCathepsin (B and K)T61746SEA
Q92847GHSRGhrelin receptorT59604SEA
Q01726MC1RMelanocortin receptor 1T35842SEA
P41968MC3RMelanocortin receptor 3T76846SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
P42892ECE1Endothelin-converting enzyme 1T50970SEA
P25101EDNRAEndothelin receptor ET-AT23499SEA
P55085F2RL1Proteinase-activated receptor 2T62841SEA
P21730C5AR1C5a anaphylatoxin chemotactic receptorT15439SEA
P35346SSTR5Somatostatin receptor 5T64830SEA
P30874SSTR2Somatostatin receptor 2T53024SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P32745SSTR3Somatostatin receptor 3T13644SEA
P32239CCKBRCholecystokinin B receptor (by homology)T05849SEA
P50281MMP14Matrix metalloproteinase 14T65019SEA
P32238CCKARCholecystokinin A receptorT28330SEA
P24530EDNRBEndothelin receptor ET-BT92828SEA
P14679TYRTyrosinaseT97035SEA
P21452TACR2Neurokinin 2 receptorT52790SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
P28065PSMB9Proteasome subunit beta type-9T06792SEA
P28062PSMB8Proteasome subunit beta type-8T77350SEA
P51511MMP15Matrix metalloproteinase 15T81658SEA
P28336NMBRNeuromedin B receptorT68887SEA
P28336NMBRNeuromedin B receptorT68887SEA
Q9H2K8TAOK3Serine/threonine-protein kinase TAO3T63682SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
O95931CBX7Chromobox protein homolog 7T72319SEA
Q06609RAD51DNA repair protein RAD51 homolog 1T63083SEA
O95622ADCY5Adenylate cyclase type 5T19531SEA
P24347MMP11Matrix metalloproteinase-11T73180SEA
Q9ULZ9MMP17Matrix metalloproteinase-17T55616SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T54156DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P14780MMP9
T54156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P14780MMP9
T54156DI0395Stomach cancer[ICD-11: 2B72]P14780MMP9
T54156DI0419Ulcerative colitis[ICD-11: DD71]P14780MMP9
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
T72458DI0192Hypoactive sexual desire dysfunction[ICD-11: HA00]P32245MC4R
T72458DI0228Large intestine motility disorder[ICD-11: DB32]P32245MC4R
T72458DI0308Obesity[ICD-11: 5B80-5B81]P32245MC4R
T61746DI0023Alopecia[ICD-11: ED70]P07858CTSB
T61746DI0025Alzheimer disease[ICD-11: 8A20]P07858CTSB
T61746DI0037Asthma[ICD-11: CA23]P07858CTSB
T61746DI0055Bone cancer[ICD-11: 2B5Z]P07858CTSB
T61746DI0060Brain cancer[ICD-11: 2A00]P07858CTSB
T61746DI0067Cardiac arrest[ICD-11: MC82]P07858CTSB
T61746DI0074Cerebral ischaemic stroke[ICD-11: 8B11]P07858CTSB
T61746DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07858CTSB
T61746DI0087Chronic pain[ICD-11: MG30]P07858CTSB
T61746DI0110Cystic fibrosis[ICD-11: CA25]P07858CTSB
T61746DI0124Digestive system disease[ICD-11: DE2Z]P07858CTSB
T61746DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P07858CTSB
T61746DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P07858CTSB
T61746DI0253Meningioma[ICD-11: 2A01]P07858CTSB
T61746DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]P07858CTSB
T61746DI0275Multiple sclerosis[ICD-11: 8A40]P07858CTSB
T61746DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]P07858CTSB
T61746DI0320Osteoarthritis[ICD-11: FA00-FA05]P07858CTSB
T61746DI0351Psoriasis[ICD-11: EA90]P07858CTSB
T61746DI0366Rheumatoid arthritis[ICD-11: FA20]P07858CTSB
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
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
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T62841DI0087Chronic pain[ICD-11: MG30]P55085F2RL1
T15439DI0431Vasculitis[ICD-11: 4A44]P21730C5AR1
T64830DI0108Cushing syndrome[ICD-11: 5A70]P35346SSTR5
T53024DI0108Cushing syndrome[ICD-11: 5A70]P30874SSTR2
T53024DI0122Diagnostic imaging[ICD-11: N.A.]P30874SSTR2
T53024DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P30874SSTR2
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1
T13644DI0108Cushing syndrome[ICD-11: 5A70]P32745SSTR3
T05849DI0122Diagnostic imaging[ICD-11: N.A.]P32239CCKBR
T05849DI0327Pancreatic internal secretion disorder[ICD-11: 5A4Y]P32239CCKBR
T65019DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P50281MMP14
T28330DI0210Influenza[ICD-11: 1E30-1E32]P32238CCKAR
T28330DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P32238CCKAR
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T77350DI0274Multiple myeloma[ICD-11: 2A83]P28062PSMB8
T68887DI0062Breast cancer[ICD-11: 2C60-2C6Y]P28336NMBR
T68887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28336NMBR
T68887DI0062Breast cancer[ICD-11: 2C60-2C6Y]P28336NMBR
T68887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28336NMBR
T63083DI0048B-cell lymphoma[ICD-11: 2A86]Q06609RAD51
T63083DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q06609RAD51

Copyright © 2025