Compound ID	CDAMM02082
Common name	1-Deoxy-D-glucitol
IUPAC name	hexane-1,2,3,4,5-pentol
Molecular formula	C₆H₁₄O₅

Experimental data

Retention time	0.53
Adduct	[M+NH4]+
Actual mz	184.117
Theoretical mz	184.118
Error	3.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2332

Identifiers and class information

Inchi key	SKCKOFZKJLZSFA-UHFFFAOYNA-N
Smiles	OCC(O)C(O)C(O)C(O)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0041500
KNApSAcK ID	C00036426
FooDB ID	FDB021472
DrugBank ID	DB02399
ChEBI ID	CHEBI:45530
Pubchem Compound ID	3429
PlantCyc ID
UNPD ID	UNPD156495
Coconut ID	CNP0287213
LipidMAPS ID	LMFA05000598
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	166.174
Computed dipole moment(dipole)	2.294
Total solvent accessible surface area (SASA)	374.812
Hydrophobic component of SASA (FOSA)	176.515
Hydrophilic component of SASA (FISA)	198.297
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	591.979
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0088906
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0507097
Globularity descriptor (glob)	0.909681
Predicted polarizability in cubic angstroms (QPpolrz)	11.758
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.304
Predicted octanol/gas partition coefficient (QPlogPoct)	15.184
Predicted water/gas partition coefficient (QPlogPw)	15.68
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.605
Predicted aqueous solubility (QPlogS)	-0.465
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.436
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.993
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	130.452
Predicted brain/blood partition coefficient (QPlogBB)	-1.576
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	54.734
Predicted skin permeability, log Kp (QPlogKp)	-4.31
PM3 calculated ionization potential (IP(ev))	10.888
PM3 calculated electron affinity (EA(eV))	-1.971
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.044
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.412
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)	104.77
Number of nitrogen and oxygen atoms (#NandO)	5
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