Compound ID	CDAMM00390
Common name	Quercetin 3-galactoside
IUPAC name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular formula	C₂₁H₂₀O₁₂

Experimental data

Retention time	41.03
Adduct	[M+H]+
Actual mz	465.1
Theoretical mz	465.103
Error	5.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.55

Identifiers and class information

Inchi key	OVSQVDMCBVZWGM-AISPFLNMNA-N
Smiles	O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Phyllanthus urinaria L.

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0030775
KNApSAcK ID	C00005371
FooDB ID	FDB002711
DrugBank ID
ChEBI ID	CHEBI:67486
Pubchem Compound ID	5281643
PlantCyc ID	CPD-13509
UNPD ID	UNPD120855
Coconut ID
LipidMAPS ID	LMPK12112041
NANPDB ID	NANPDB_65

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)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	464.382
Computed dipole moment(dipole)	7.204
Total solvent accessible surface area (SASA)	680.645
Hydrophobic component of SASA (FOSA)	109.336
Hydrophilic component of SASA (FISA)	374.301
Pie component of the SASA (PISA)	197.009
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1240.43
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	13.75
Free energy of solvation of dipole (dip^2/V)	0.0418382
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0534479
Globularity descriptor (glob)	0.820276
Predicted polarizability in cubic angstroms (QPpolrz)	38.307
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.363
Predicted octanol/gas partition coefficient (QPlogPoct)	31.681
Predicted water/gas partition coefficient (QPlogPw)	26.613
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.397
Predicted aqueous solubility (QPlogS)	-2.657
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.032
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.38
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.795
Predicted brain/blood partition coefficient (QPlogBB)	-3.808
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.859
Predicted skin permeability, log Kp (QPlogKp)	-6.668
PM3 calculated ionization potential (IP(ev))	8.972
PM3 calculated electron affinity (EA(eV))	0.67
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.901
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.84
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)	217.466
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names