Ulmicin A



Compound IDCDAMM01198
Common nameUlmicin A
IUPAC name(5,9-dihydroxy-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 formulaC38H56O6

Experimental data

Retention time14.42
Adduct[M+H]+
Actual mz609.416
Theoretical mz609.415
Error0.37
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5788

Identifiers and class information

Inchi keySFWXTEAVJISKCL-PBVAVEHVNA-N
SmilesO=C(OC1CC2C3C(C(=C)C)CCC3(C)CC(O)C2(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C14)C6=CC=C(O)C(OC)=C6
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)608.857
Computed dipole moment(dipole)4.282
Total solvent accessible surface area (SASA)864.24
Hydrophobic component of SASA (FOSA)608.464
Hydrophilic component of SASA (FISA)136.7
Pie component of the SASA (PISA)119.075
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1784.84
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)6.9
Free energy of solvation of dipole (dip^2/V)0.0102708
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0138285
Globularity descriptor (glob)0.823375
Predicted polarizability in cubic angstroms (QPpolrz)61.918
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.956
Predicted octanol/gas partition coefficient (QPlogPoct)29.092
Predicted water/gas partition coefficient (QPlogPw)13.185
Predicted octanol/water partition coefficient (QPlogPo/w)6.486
Predicted aqueous solubility (QPlogS)-8.02
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.924
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.958
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)500.693
Predicted brain/blood partition coefficient (QPlogBB)-1.203
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)234.219
Predicted skin permeability, log Kp (QPlogKp)-2.947
PM3 calculated ionization potential (IP(ev))9.192
PM3 calculated electron affinity (EA(eV))0.403
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.702
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.324
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)95.13
Number of nitrogen and oxygen atoms (#NandO)6
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
P17706PTPN2T-cell protein-tyrosine phosphataseT49156SEA
P01584IL1BInterleukin-1 betaT42000SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
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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