Daedaleaside D



Compound IDCDAMM01579
Common nameDaedaleaside D
IUPAC name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
Molecular formulaC39H60O10

Experimental data

Retention time15.8
Adduct[M+H]+
Actual mz689.422
Theoretical mz689.426
Error6.64
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0416

Identifiers and class information

Inchi keyRSBAXXTZWHYISF-OQWXSBENNA-N
SmilesO=C(OC1CC2(C3=C(CCC2(C)C1C(C(=O)OC4OC(CO)C(O)C(O)C4O)CCC(=C)C(C)C)C5(C)CCC(=O)C(C)(C)C5CC3)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)4
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)13
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)688.897
Computed dipole moment(dipole)5.134
Total solvent accessible surface area (SASA)960.321
Hydrophobic component of SASA (FOSA)706.451
Hydrophilic component of SASA (FISA)228.589
Pie component of the SASA (PISA)25.281
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2021.77
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)14.5
Free energy of solvation of dipole (dip^2/V)0.0130395
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0301982
Globularity descriptor (glob)0.8052
Predicted polarizability in cubic angstroms (QPpolrz)66.651
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.245
Predicted octanol/gas partition coefficient (QPlogPoct)36.481
Predicted water/gas partition coefficient (QPlogPw)21.03
Predicted octanol/water partition coefficient (QPlogPo/w)4.011
Predicted aqueous solubility (QPlogS)-6.119
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.334
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.805
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)67.328
Predicted brain/blood partition coefficient (QPlogBB)-2.571
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)26.777
Predicted skin permeability, log Kp (QPlogKp)-4.395
PM3 calculated ionization potential (IP(ev))9.555
PM3 calculated electron affinity (EA(eV))-0.513
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)0.627
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)70.194
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)176.89
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P00734F2ThrombinT94033SwissTargetPrediction
Q13526PIN1Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1T16308SEA

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
T16308DI0238Lung cancer[ICD-11: 2C25]Q13526PIN1

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