Compound ID	CDAMM02269
Common name	Gardenate A
IUPAC name	methyl 5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
Molecular formula	C₁₂H₁₈O₆

Experimental data

Retention time	9.86
Adduct	[M+NH4]+
Actual mz	276.145
Theoretical mz	276.144
Error	3.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5053

Identifiers and class information

Inchi key	SDWHLKFQMBNHOO-AEHVBZRKNA-N
Smiles	O=C(OC)C1C(=CCC1C(C(=O)OC)CO)CO
Superclass	Organic acids and derivatives
Class	Hydroxy acids and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00032988
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85205051
PlantCyc ID
UNPD ID	UNPD96040
Coconut ID	CNP0331225
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	258.271
Computed dipole moment(dipole)	2.771
Total solvent accessible surface area (SASA)	502.624
Hydrophobic component of SASA (FOSA)	304.188
Hydrophilic component of SASA (FISA)	159.591
Pie component of the SASA (PISA)	38.845
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	868.207
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.008842
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0127332
Globularity descriptor (glob)	0.875664
Predicted polarizability in cubic angstroms (QPpolrz)	24.468
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.961
Predicted octanol/gas partition coefficient (QPlogPoct)	12.583
Predicted water/gas partition coefficient (QPlogPw)	8.503
Predicted octanol/water partition coefficient (QPlogPo/w)	1.048
Predicted aqueous solubility (QPlogS)	-2.122
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.097
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.729
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	303.736
Predicted brain/blood partition coefficient (QPlogBB)	-1.246
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	136.455
Predicted skin permeability, log Kp (QPlogKp)	-3.652
PM3 calculated ionization potential (IP(ev))	9.802
PM3 calculated electron affinity (EA(eV))	-0.582
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.503
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.516
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)	104.26
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)	0

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