Ulmicin B



Compound IDCDAMM02440
Common nameUlmicin B
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-hydroxybenzoate
Molecular formulaC37H54O5

Experimental data

Retention time7.4
Adduct[M+K]+
Actual mz617.36
Theoretical mz617.36
Error0.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.818

Identifiers and class information

Inchi keyCPDJEYUROFSDBM-UHMNEHNSNA-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=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)6
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)578.831
Computed dipole moment(dipole)3.996
Total solvent accessible surface area (SASA)829.169
Hydrophobic component of SASA (FOSA)542.202
Hydrophilic component of SASA (FISA)137.302
Pie component of the SASA (PISA)149.666
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1716.86
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)6.15
Free energy of solvation of dipole (dip^2/V)0.0093001
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0128467
Globularity descriptor (glob)0.836266
Predicted polarizability in cubic angstroms (QPpolrz)60.131
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.543
Predicted octanol/gas partition coefficient (QPlogPoct)28.162
Predicted water/gas partition coefficient (QPlogPw)12.795
Predicted octanol/water partition coefficient (QPlogPo/w)6.396
Predicted aqueous solubility (QPlogS)-7.812
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.604
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.895
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)494.161
Predicted brain/blood partition coefficient (QPlogBB)-1.107
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)230.918
Predicted skin permeability, log Kp (QPlogKp)-2.947
PM3 calculated ionization potential (IP(ev))9.544
PM3 calculated electron affinity (EA(eV))0.382
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)1.705
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.694
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)87.553
Number of nitrogen and oxygen atoms (#NandO)5
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
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P01584IL1BInterleukin-1 betaT42000SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
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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