Compound ID	CDAMM02288
Common name	3-Hydroxypropyl glucosinolate
IUPAC name	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-N-sulfooxybutanimidothioate
Molecular formula	C₁₀H₁₉NO₁₀S₂

Experimental data

Retention time	0.45
Adduct	[M+H]+
Actual mz	378.053
Theoretical mz	378.052
Error	1.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9089

Identifiers and class information

Inchi key	WIGYSAIZPJAWDF-BYHRJYCMNA-N
Smiles	O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00007340
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	132993926
PlantCyc ID
UNPD ID	UNPD167079
Coconut ID	CNP0426382
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	377.381
Computed dipole moment(dipole)	10.018
Total solvent accessible surface area (SASA)	579.111
Hydrophobic component of SASA (FOSA)	181.675
Hydrophilic component of SASA (FISA)	366.463
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	30.973
Total solvent accesible volume (volume)	1017.28
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.7
Free energy of solvation of dipole (dip^2/V)	0.0986609
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0664069
Globularity descriptor (glob)	0.84469
Predicted polarizability in cubic angstroms (QPpolrz)	24.926
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.821
Predicted octanol/gas partition coefficient (QPlogPoct)	27.057
Predicted water/gas partition coefficient (QPlogPw)	24.559
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.47
Predicted aqueous solubility (QPlogS)	-0.892
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.105
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.238
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.84
Predicted brain/blood partition coefficient (QPlogBB)	-3.689
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.441
Predicted skin permeability, log Kp (QPlogKp)	-6.833
PM3 calculated ionization potential (IP(ev))	9.683
PM3 calculated electron affinity (EA(eV))	1.067
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.655
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	207.817
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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