Compound ID	CDAMM02561
Common name	Dihydroasparagusic acid
IUPAC name	3-sulfanyl-2-(sulfanylmethyl)propanoic acid
Molecular formula	C₄H₈O₂S₂

Experimental data

Retention time	4.33
Adduct	[M+H]+
Actual mz	153.003
Theoretical mz	153.004
Error	8.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2284

Identifiers and class information

Inchi key	KRHAHEQEKNJCSD-UHFFFAOYSA-N
Smiles	O=C(O)C(CS)CS
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0035716
KNApSAcK ID	C00000305
FooDB ID	FDB014440
DrugBank ID
ChEBI ID	CHEBI:17919
Pubchem Compound ID	440312
PlantCyc ID
UNPD ID	UNPD93149
Coconut ID	CNP0329155
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	152.226
Computed dipole moment(dipole)	5.358
Total solvent accessible surface area (SASA)	326.52
Hydrophobic component of SASA (FOSA)	94.369
Hydrophilic component of SASA (FISA)	85.512
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	146.638
Total solvent accesible volume (volume)	497.341
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0577189
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0030626
Globularity descriptor (glob)	0.929734
Predicted polarizability in cubic angstroms (QPpolrz)	10.539
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.81
Predicted octanol/gas partition coefficient (QPlogPoct)	5.9
Predicted water/gas partition coefficient (QPlogPw)	2.484
Predicted octanol/water partition coefficient (QPlogPo/w)	2.372
Predicted aqueous solubility (QPlogS)	-1.611
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.797
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.861
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	387.784
Predicted brain/blood partition coefficient (QPlogBB)	-0.038
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1436.77
Predicted skin permeability, log Kp (QPlogKp)	-2.615
PM3 calculated ionization potential (IP(ev))	9.564
PM3 calculated electron affinity (EA(eV))	0.324
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.631
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.165
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)	46.882
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
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P08473	MME	Neprilysin	T05409	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q96IY4	CPB2	Carboxypeptidase B2 isoform A	T98022	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P14384	CPM	Carboxypeptidase M	T65483	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T98022	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	Q96IY4	CPB2
T98022	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	Q96IY4	CPB2
T98022	DI0405	Thrombosis	[ICD-11: DB61-GB90]	Q96IY4	CPB2
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1