Compound ID	CDAMM02169
Common name	3-Mercapto-3-methyl-1-butyl acetate
IUPAC name	(3-methyl-3-sulfanylbutyl) acetate
Molecular formula	C₇H₁₄O₂S

Experimental data

Retention time	4.74
Adduct	[M+H]+
Actual mz	163.08
Theoretical mz	163.078
Error	8.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3875

Identifiers and class information

Inchi key	HEZWKNVLHZGPOE-UHFFFAOYSA-N
Smiles	O=C(OCCC(S)(C)C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0039227
KNApSAcK ID
FooDB ID	FDB018760
DrugBank ID
ChEBI ID
Pubchem Compound ID	6420388
PlantCyc ID
UNPD ID	UNPD51265
Coconut ID	CNP0128324
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	162.246
Computed dipole moment(dipole)	4.046
Total solvent accessible surface area (SASA)	415.183
Hydrophobic component of SASA (FOSA)	291.049
Hydrophilic component of SASA (FISA)	68.224
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	55.91
Total solvent accesible volume (volume)	647.188
Number of hydrogen bond donors (donorHB)	0.8
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0252951
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0053857
Globularity descriptor (glob)	0.871523
Predicted polarizability in cubic angstroms (QPpolrz)	17.178
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.087
Predicted octanol/gas partition coefficient (QPlogPoct)	7.679
Predicted water/gas partition coefficient (QPlogPw)	3.954
Predicted octanol/water partition coefficient (QPlogPo/w)	2.04
Predicted aqueous solubility (QPlogS)	-2.586
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.532
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.611
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2233.22
Predicted brain/blood partition coefficient (QPlogBB)	-0.139
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2386.59
Predicted skin permeability, log Kp (QPlogKp)	-2.393
PM3 calculated ionization potential (IP(ev))	9.323
PM3 calculated electron affinity (EA(eV))	-0.263
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.256
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	38.925
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names