Compound ID	CDAMM01110
Common name	4-O-Methylglucuronic acid
IUPAC name	2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
Molecular formula	C₇H₁₂O₇

Experimental data

Retention time	0.35
Adduct	[M+H]+
Actual mz	209.066
Theoretical mz	209.065
Error	3.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9522

Identifiers and class information

Inchi key	QGGOCWIJGWDKHC-FSIIMWSLSA-N
Smiles	O=CC(O)C(O)C(OC)C(O)C(=O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB003760
DrugBank ID
ChEBI ID
Pubchem Compound ID	18186221
PlantCyc ID
UNPD ID	UNPD191101
Coconut ID	CNP0208081
LipidMAPS ID
NANPDB ID

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	208.168
Computed dipole moment(dipole)	6.43
Total solvent accessible surface area (SASA)	394.131
Hydrophobic component of SASA (FOSA)	139.204
Hydrophilic component of SASA (FISA)	254.927
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	648.362
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.8
Free energy of solvation of dipole (dip^2/V)	0.0637687
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0430671
Globularity descriptor (glob)	0.919184
Predicted polarizability in cubic angstroms (QPpolrz)	14.015
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.931
Predicted octanol/gas partition coefficient (QPlogPoct)	14.827
Predicted water/gas partition coefficient (QPlogPw)	14.463
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.485
Predicted aqueous solubility (QPlogS)	-0.19
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.331
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.032
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9.595
Predicted brain/blood partition coefficient (QPlogBB)	-1.99
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.146
Predicted skin permeability, log Kp (QPlogKp)	-5.354
PM3 calculated ionization potential (IP(ev))	10.746
PM3 calculated electron affinity (EA(eV))	-0.232
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.351
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.824
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)	148.275
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