Millewanin G



Compound IDCDAMM00386
Common nameMillewanin G
IUPAC name3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one
Molecular formulaC25H26O7

Experimental data

Retention time9.665
Adduct[M+H]+
Actual mz439.178
Theoretical mz439.175
Error6.08
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.89

Identifiers and class information

Inchi keyFSQKKJIBNQATIX-UHFFFAOYNA-N
SmilesO=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC(O)C(=C)C)C=3C=CC(O)=C(O)C3
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)11
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)438.476
Computed dipole moment(dipole)8.323
Total solvent accessible surface area (SASA)753.194
Hydrophobic component of SASA (FOSA)336.889
Hydrophilic component of SASA (FISA)203.914
Pie component of the SASA (PISA)212.39
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1366.6
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)6.2
Free energy of solvation of dipole (dip^2/V)0.0506881
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0164632
Globularity descriptor (glob)0.790714
Predicted polarizability in cubic angstroms (QPpolrz)43.503
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.838
Predicted octanol/gas partition coefficient (QPlogPoct)24.275
Predicted water/gas partition coefficient (QPlogPw)13.902
Predicted octanol/water partition coefficient (QPlogPo/w)3.56
Predicted aqueous solubility (QPlogS)-5.492
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.338
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.931
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)115.393
Predicted brain/blood partition coefficient (QPlogBB)-2.274
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)47.938
Predicted skin permeability, log Kp (QPlogKp)-3.473
PM3 calculated ionization potential (IP(ev))8.525
PM3 calculated electron affinity (EA(eV))0.386
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)0.434
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)84.696
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)130.874
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
P00734F2ThrombinT94033SwissTargetPrediction
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction and SEA
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SEA
P00742F10Thrombin and coagulation factor XT84631SwissTargetPrediction
P05771PRKCBProtein kinase C betaT40276SwissTargetPrediction
P06870KLK1Kallikrein 1T40000SwissTargetPrediction
P20151KLK2Kallikrein 2T01908SwissTargetPrediction
P08709F7Coagulation factor VIIT43332SwissTargetPrediction
P05129PRKCGProtein kinase C gammaT47107SwissTargetPrediction
O60911CTSVCathepsin (V and K)T93653SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
Q13332PTPRSReceptor-type tyrosine-protein phosphatase ST10147SEA
Q96HK3CALMCalmodulinT39610SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T84631DI0053Blood-forming organ disease[ICD-11: 3C0Z]P00742F10
T84631DI0080Christmas disease[ICD-11: 3B11]P00742F10
T84631DI0091Coagulation defect[ICD-11: 3B10]P00742F10
T84631DI0103Coronary thrombosis[ICD-11: BA43]P00742F10
T84631DI0114Deep vein thrombosis[ICD-11: BD71]P00742F10
T84631DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P00742F10
T84631DI0405Thrombosis[ICD-11: DB61-GB90]P00742F10
T84631DI0433Venous thromboembolism[ICD-11: BD72]P00742F10
T40276DI0123Diffuse large B-cell lymphoma[ICD-11: 2A81]P05771PRKCB
T40276DI0241Lymphoma[ICD-11: 2A80-2A86]P05771PRKCB
T40276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P05771PRKCB
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T43332DI0091Coagulation defect[ICD-11: 3B10]P08709F7
T47107DI0012Acute myeloid leukaemia[ICD-11: 2A60]P05129PRKCG
T47107DI0248Mastocytosis[ICD-11: 2A21]P05129PRKCG
T93653DI0055Bone cancer[ICD-11: 2B5Z]O60911CTSV
T93653DI0087Chronic pain[ICD-11: MG30]O60911CTSV
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
T10147DI0057Bone paget disease[ICD-11: FB85]Q13332PTPRS
T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM

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