Compound ID	CDAMM02075
Common name	Quinic acid
IUPAC name	1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Molecular formula	C₇H₁₂O₆

Experimental data

Retention time	0.54
Adduct	[M+H]+
Actual mz	193.07
Theoretical mz	193.07
Error	2.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6429

Identifiers and class information

Inchi key	AAWZDTNXLSGCEK-RKGSPJAZSA-N
Smiles	O=C(O)C1(O)CC(O)C(O)C(O)C1
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0003072
KNApSAcK ID	C00001201
FooDB ID	FDB001170
DrugBank ID
ChEBI ID	CHEBI:17521
Pubchem Compound ID	1064
PlantCyc ID	QUINATE
UNPD ID	UNPD157674
Coconut ID	CNP0205647
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	192.168
Computed dipole moment(dipole)	5.153
Total solvent accessible surface area (SASA)	359.143
Hydrophobic component of SASA (FOSA)	118.814
Hydrophilic component of SASA (FISA)	240.33
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	588.128
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	7.85
Free energy of solvation of dipole (dip^2/V)	0.045149
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.048875
Globularity descriptor (glob)	0.945247
Predicted polarizability in cubic angstroms (QPpolrz)	14.172
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.916
Predicted octanol/gas partition coefficient (QPlogPoct)	16.588
Predicted water/gas partition coefficient (QPlogPw)	16.17
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.17
Predicted aqueous solubility (QPlogS)	-0.976
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.695
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.61
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.196
Predicted brain/blood partition coefficient (QPlogBB)	-1.531
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.851
Predicted skin permeability, log Kp (QPlogKp)	-5.469
PM3 calculated ionization potential (IP(ev))	10.717
PM3 calculated electron affinity (EA(eV))	-1.095
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.952
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	40.149
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)	128.73
Number of nitrogen and oxygen atoms (#NandO)	6
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
P36544	CHRNA7	Neuronal acetylcholine receptor protein alpha-7 subunit	T34429	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T34429	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P36544	CHRNA7
T34429	DI0370	Schizophrenia	[ICD-11: 6A20]	P36544	CHRNA7