Compound ID	CDAMM00777
Common name	D-Glucuronic acid
IUPAC name	3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Molecular formula	C₆H₁₀O₇

Experimental data

Retention time	0.29
Adduct	[M+H]+
Actual mz	195.049
Theoretical mz	195.05
Error	8.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7867

Identifiers and class information

Inchi key	AEMOLEFTQBMNLQ-WAXACMCWSA-N
Smiles	O=C(O)C1OC(O)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000127
KNApSAcK ID	C00001120
FooDB ID	FDB006716
DrugBank ID	DB01982
ChEBI ID	CHEBI:16224
Pubchem Compound ID	610
PlantCyc ID	CPD-12523
UNPD ID	UNPD1504
Coconut ID	CNP0171089
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	194.141
Computed dipole moment(dipole)	2.223
Total solvent accessible surface area (SASA)	320.522
Hydrophobic component of SASA (FOSA)	60.248
Hydrophilic component of SASA (FISA)	260.274
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	531.288
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0092997
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0592783
Globularity descriptor (glob)	0.989754
Predicted polarizability in cubic angstroms (QPpolrz)	11.898
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.742
Predicted octanol/gas partition coefficient (QPlogPoct)	14.905
Predicted water/gas partition coefficient (QPlogPw)	16.374
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.721
Predicted aqueous solubility (QPlogS)	-0.822
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.403
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.11
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.537
Predicted brain/blood partition coefficient (QPlogBB)	-1.509
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.654
Predicted skin permeability, log Kp (QPlogKp)	-5.836
PM3 calculated ionization potential (IP(ev))	10.734
PM3 calculated electron affinity (EA(eV))	-0.602
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.922
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.537
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)	140.742
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names