Daucic acid



Compound IDCDAMM01052
Common nameDaucic acid
IUPAC name3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
Molecular formulaC7H8O7

Experimental data

Retention time0.46
Adduct[M+K]+
Actual mz242.991
Theoretical mz242.99
Error3.88
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9205

Identifiers and class information

Inchi keyKUKCUROTFRBUNU-UHFFFAOYNA-N
SmilesO=C(O)C=1OC(C(=O)O)C(O)C(O)C1
SuperclassOrganic acids and derivatives
ClassHydroxy acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)2
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)204.136
Computed dipole moment(dipole)3.618
Total solvent accessible surface area (SASA)376.652
Hydrophobic component of SASA (FOSA)54.029
Hydrophilic component of SASA (FISA)293.748
Pie component of the SASA (PISA)28.875
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)603.486
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)7.15
Free energy of solvation of dipole (dip^2/V)0.0216886
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0328796
Globularity descriptor (glob)0.916931
Predicted polarizability in cubic angstroms (QPpolrz)15.705
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.919
Predicted octanol/gas partition coefficient (QPlogPoct)13.809
Predicted water/gas partition coefficient (QPlogPw)13.374
Predicted octanol/water partition coefficient (QPlogPo/w)-0.659
Predicted aqueous solubility (QPlogS)-1.042
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.128
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0.601
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.041
Predicted brain/blood partition coefficient (QPlogBB)-2.007
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.478
Predicted skin permeability, log Kp (QPlogKp)-6.448
PM3 calculated ionization potential (IP(ev))10.564
PM3 calculated electron affinity (EA(eV))0.59
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-1.163
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)23.4
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)150.307
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
Q99519NEU1Influenza NeuraminidaseT31595SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T31595DI0210Influenza[ICD-11: 1E30-1E32]Q99519NEU1

Copyright © 2025