Moracin P



Compound IDCDAMM01523
Common nameMoracin P
IUPAC name5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol
Molecular formulaC19H18O5

Experimental data

Retention time10.1
Adduct[2M+Na]+
Actual mz675.217
Theoretical mz675.219
Error3.43
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8207

Identifiers and class information

Inchi keyQFUCSEIKNTUPPA-UHFFFAOYNA-N
SmilesOC=1C=C(O)C=C(C1)C=2OC=3C=C4OC(C)(C)C(O)CC4=CC3C2
SuperclassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids

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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)326.348
Computed dipole moment(dipole)3.967
Total solvent accessible surface area (SASA)587.537
Hydrophobic component of SASA (FOSA)187.411
Hydrophilic component of SASA (FISA)148.406
Pie component of the SASA (PISA)251.721
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1016.35
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)4.45
Free energy of solvation of dipole (dip^2/V)0.0154863
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0131185
Globularity descriptor (glob)0.83207
Predicted polarizability in cubic angstroms (QPpolrz)34.998
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.119
Predicted octanol/gas partition coefficient (QPlogPoct)18.538
Predicted water/gas partition coefficient (QPlogPw)11.97
Predicted octanol/water partition coefficient (QPlogPo/w)2.709
Predicted aqueous solubility (QPlogS)-4.639
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.845
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.45
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)387.765
Predicted brain/blood partition coefficient (QPlogBB)-1.046
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)177.681
Predicted skin permeability, log Kp (QPlogKp)-3.08
PM3 calculated ionization potential (IP(ev))8.491
PM3 calculated electron affinity (EA(eV))0.7
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.265
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)89.135
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)80.976
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
P42338PIK3CBPI3-kinase p110-beta subunitT05031SwissTargetPrediction
P42336PIK3CAPI3-kinase p110-alpha subunitT80276SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
Q9UQL6HDAC5Histone deacetylase 5T07930SwissTargetPrediction
Q8WUI4HDAC7Histone deacetylase 7T98698SwissTargetPrediction
P56524HDAC4Histone deacetylase 4T63816SwissTargetPrediction
Q9UKV0HDAC9Histone deacetylase 9T03687SwissTargetPrediction
P09467FBP1Fructose-1,6-bisphosphataseT83391SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P42345MTORSerine/threonine-protein kinase mTORT75243SwissTargetPrediction
P11137MAP2Microtubule-associated protein 2T23276SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
O00329PIK3CDPI3-kinase p110-delta subunitT67849SwissTargetPrediction
P05186ALPLAlkaline phosphatase, tissue-nonspecific isozymeT09538SwissTargetPrediction
P17948FLT1Vascular endothelial growth factor receptor 1T63966SwissTargetPrediction
P34998CRHR1Corticotropin releasing factor receptor 1 (by homology)T45262SwissTargetPrediction
P19971TYMPThymidine phosphorylaseT59929SwissTargetPrediction
Q16665HIF1AHypoxia-inducible factor 1 alphaT55610SwissTargetPrediction
Q96DB2HDAC11Histone deacetylase 11T97903SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
T05031DI0062Breast cancer[ICD-11: 2C60-2C6Y]P42338PIK3CB
T80276DI0062Breast cancer[ICD-11: 2C60-2C6Y]P42336PIK3CA
T80276DI0151Follicular lymphoma[ICD-11: 2A80]P42336PIK3CA
T80276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P42336PIK3CA
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T75243DI0036Arteries/arterioles disorder[ICD-11: BD52]P42345MTOR
T75243DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]P42345MTOR
T75243DI0274Multiple myeloma[ICD-11: 2A83]P42345MTOR
T75243DI0361Renal cell carcinoma[ICD-11: 2C90]P42345MTOR
T75243DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P42345MTOR
T75243DI0413Transplant rejection[ICD-11: NE84]P42345MTOR
T23276DI0036Arteries/arterioles disorder[ICD-11: BD52]P11137MAP2
T23276DI0252Melanoma[ICD-11: 2C30]P11137MAP2
T23276DI0326Pancreatic cancer[ICD-11: 2C10]P11137MAP2
T23276DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11137MAP2
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T67849DI0151Follicular lymphoma[ICD-11: 2A80]O00329PIK3CD
T67849DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00329PIK3CD
T67849DI0249Mature B-cell leukaemia[ICD-11: 2A82]O00329PIK3CD
T67849DI0250Mature B-cell lymphoma[ICD-11: 2A85]O00329PIK3CD
T67849DI0395Stomach cancer[ICD-11: 2B72]O00329PIK3CD
T09538DI0164Genetic prion disease[ICD-11: 8E02]P05186ALPL
T09538DI0330Parasitic infection[ICD-11: 1D0Y-1G2Z]P05186ALPL
T63966DI0361Renal cell carcinoma[ICD-11: 2C90]P17948FLT1
T45262DI0394Staphylococcal/streptococcal disease[ICD-11: 1B5Y]P34998CRHR1
T59929DI0117Depression[ICD-11: 6A70-6A7Z]P19971TYMP
T55610DI0241Lymphoma[ICD-11: 2A80-2A86]Q16665HIF1A
T55610DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16665HIF1A

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