3,12-Diacetyl-8-benzoylingol



Compound IDCDAMM02235
Common name3,12-Diacetyl-8-benzoylingol
IUPAC name(4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl) benzoate
Molecular formulaC31H38O9

Experimental data

Retention time9.12
Adduct[M+H]+
Actual mz555.259
Theoretical mz555.259
Error0.14
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1324

Identifiers and class information

Inchi keyYFWGIVSXYIAUNL-ZQKSDOSENA-N
SmilesO=C(OC1C(O)C(=CC23OC3(C(=O)C(C)C(OC(=O)C)C4C1C4(C)C)CC(C)C2OC(=O)C)C)C=5C=CC=CC5
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)5
Number of reactive functional groups (#rtvFG)5
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)554.636
Computed dipole moment(dipole)3.717
Total solvent accessible surface area (SASA)834.963
Hydrophobic component of SASA (FOSA)504.377
Hydrophilic component of SASA (FISA)136.344
Pie component of the SASA (PISA)194.242
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1652.56
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)11.7
Free energy of solvation of dipole (dip^2/V)0.0083623
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0140126
Globularity descriptor (glob)0.809597
Predicted polarizability in cubic angstroms (QPpolrz)58.626
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.009
Predicted octanol/gas partition coefficient (QPlogPoct)27.643
Predicted water/gas partition coefficient (QPlogPw)15.863
Predicted octanol/water partition coefficient (QPlogPo/w)3.984
Predicted aqueous solubility (QPlogS)-6.099
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.498
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.539
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)504.607
Predicted brain/blood partition coefficient (QPlogBB)-1.125
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)236.199
Predicted skin permeability, log Kp (QPlogKp)-2.868
PM3 calculated ionization potential (IP(ev))9.919
PM3 calculated electron affinity (EA(eV))0.315
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.496
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)85.692
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)149.54
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SEA
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1

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