Ulmicin E



Compound IDCDAMM01912
Common nameUlmicin E
IUPAC name(5-benzoyloxy-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl) 4-hydroxy-3-methoxybenzoate
Molecular formulaC45H60O7

Experimental data

Retention time10.32
Adduct[M+H]+
Actual mz713.439
Theoretical mz713.441
Error3.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0926

Identifiers and class information

Inchi keyBXULOPKZYSOQMM-NCFRBVTHNA-N
SmilesO=C(OC1CC2C3C(C(=C)C)CCC3(C)CC(OC(=O)C=4C=CC=CC4)C2(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C15)C7=CC=C(O)C(OC)=C7
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    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)8
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)712.965
    Computed dipole moment(dipole)2.708
    Total solvent accessible surface area (SASA)1001.08
    Hydrophobic component of SASA (FOSA)565.219
    Hydrophilic component of SASA (FISA)144.452
    Pie component of the SASA (PISA)291.404
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2069.69
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)7.2
    Free energy of solvation of dipole (dip^2/V)0.0035425
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0101714
    Globularity descriptor (glob)0.784576
    Predicted polarizability in cubic angstroms (QPpolrz)74.321
    Predicted hexadecane/gas partition coefficient (QPlogPC16)20.695
    Predicted octanol/gas partition coefficient (QPlogPoct)32.27
    Predicted water/gas partition coefficient (QPlogPw)13.35
    Predicted octanol/water partition coefficient (QPlogPo/w)8.484
    Predicted aqueous solubility (QPlogS)-10.329
    Conformation-independent predicted aqueous solubility (CIQPlogS)-11.43
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.407
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)422.724
    Predicted brain/blood partition coefficient (QPlogBB)-1.483
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)195.057
    Predicted skin permeability, log Kp (QPlogKp)-2.387
    PM3 calculated ionization potential (IP(ev))9.1
    PM3 calculated electron affinity (EA(eV))0.47
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)2.432
    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)106.66
    Number of nitrogen and oxygen atoms (#NandO)7
    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
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SEA
    P17706PTPN2T-cell protein-tyrosine phosphataseT49156SEA
    P08183ABCB1P-glycoprotein 1T25258SEA
    P01584IL1BInterleukin-1 betaT42000SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    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
    T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    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

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