Compound ID	CDAMM02337
Common name	Asparagusic acid
IUPAC name	dithiolane-4-carboxylic acid
Molecular formula	C₄H₆O₂S₂

Experimental data

Retention time	12.79
Adduct	[M+H]+
Actual mz	150.988
Theoretical mz	150.988
Error	3.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4143

Identifiers and class information

Inchi key	AYGMEFRECNWRJC-UHFFFAOYSA-N
Smiles	O=C(O)C1CSSC1
Superclass	Organoheterocyclic compounds
Class	Dithiolanes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0029611
KNApSAcK ID	C00000304
FooDB ID	FDB000778
DrugBank ID
ChEBI ID	CHEBI:18091
Pubchem Compound ID	16682
PlantCyc ID
UNPD ID	UNPD103759
Coconut ID	CNP0289414
LipidMAPS ID
NANPDB ID

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	150.21
Computed dipole moment(dipole)	6.241
Total solvent accessible surface area (SASA)	308.55
Hydrophobic component of SASA (FOSA)	108.548
Hydrophilic component of SASA (FISA)	97.413
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	102.589
Total solvent accesible volume (volume)	466.794
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0834405
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0097229
Globularity descriptor (glob)	0.94317
Predicted polarizability in cubic angstroms (QPpolrz)	11.885
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.397
Predicted octanol/gas partition coefficient (QPlogPoct)	7.801
Predicted water/gas partition coefficient (QPlogPw)	5.359
Predicted octanol/water partition coefficient (QPlogPo/w)	1.244
Predicted aqueous solubility (QPlogS)	-1.348
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.261
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.644
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	299.044
Predicted brain/blood partition coefficient (QPlogBB)	0.025
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	622.449
Predicted skin permeability, log Kp (QPlogKp)	-3.219
PM3 calculated ionization potential (IP(ev))	9.124
PM3 calculated electron affinity (EA(eV))	2.102
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.796
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.539
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)	48.714
Number of nitrogen and oxygen atoms (#NandO)	2
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
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
P04181	OAT	Ornithine aminotransferase, mitochondrial	T62073	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names