Momordicinin



Compound IDCDAMM02645
Common nameMomordicinin
IUPAC name4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one
Molecular formulaC30H46O2

Experimental data

Retention time3.28
Adduct[M+H]+
Actual mz439.354
Theoretical mz439.357
Error6.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9129

Identifiers and class information

Inchi keyPKMBOLUTQNQQBP-UHFFFAOYSA-N
SmilesO=C1CCC2(C)C3C=CC45OCC6(CCC(C)C(C)C46)CCC5(C)C3(C)CCC2C1(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)0
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)438.692
Computed dipole moment(dipole)3.984
Total solvent accessible surface area (SASA)678.197
Hydrophobic component of SASA (FOSA)617.141
Hydrophilic component of SASA (FISA)35.496
Pie component of the SASA (PISA)25.561
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1362.93
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.011646
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.876578
Predicted polarizability in cubic angstroms (QPpolrz)48.634
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.243
Predicted octanol/gas partition coefficient (QPlogPoct)17.452
Predicted water/gas partition coefficient (QPlogPw)4.476
Predicted octanol/water partition coefficient (QPlogPo/w)6.632
Predicted aqueous solubility (QPlogS)-7.629
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.256
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.651
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4563.44
Predicted brain/blood partition coefficient (QPlogBB)0.256
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2552.51
Predicted skin permeability, log Kp (QPlogKp)-2.084
PM3 calculated ionization potential (IP(ev))9.786
PM3 calculated electron affinity (EA(eV))-0.873
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)1.839
Predicted qualitative human oral absorption (HumanOralAbsorption)1
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)29.362
Number of nitrogen and oxygen atoms (#NandO)2
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
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SwissTargetPrediction
Q03181PPARDPeroxisome proliferator-activated receptor deltaT36557SwissTargetPrediction
P35270SPRSubstance-P receptorT47094SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
P01584IL1BInterleukin-1 betaT42000SwissTargetPrediction
Q16665HIF1AHypoxia-inducible factor 1 alphaT55610SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T36557DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]Q03181PPARD
T36557DI0308Obesity[ICD-11: 5B80-5B81]Q03181PPARD
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T42000DI0267Mineral excesses[ICD-11: 5B91]P01584IL1B
T42000DI0269Monogenic autoinflammatory syndrome[ICD-11: 4A60]P01584IL1B
T42000DI0320Osteoarthritis[ICD-11: FA00-FA05]P01584IL1B
T42000DI0366Rheumatoid arthritis[ICD-11: FA20]P01584IL1B
T55610DI0241Lymphoma[ICD-11: 2A80-2A86]Q16665HIF1A
T55610DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16665HIF1A

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