Compound ID	CDAMM02069
Common name	Galactitol
IUPAC name	hexane-1,2,3,4,5,6-hexol
Molecular formula	C₆H₁₄O₆

Experimental data

Retention time	9.57
Adduct	[M+H]+
Actual mz	183.086
Theoretical mz	183.086
Error	0.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2666

Identifiers and class information

Inchi key	FBPFZTCFMRRESA-GUCUJZIJSA-N
Smiles	OCC(O)C(O)C(O)C(O)CO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0000107
KNApSAcK ID	C00001160
FooDB ID	FDB001982
DrugBank ID	DB00742
ChEBI ID	CHEBI:16813
Pubchem Compound ID	453
PlantCyc ID	SORBITOL
UNPD ID	UNPD136254
Coconut ID	CNP0190948
LipidMAPS ID
NANPDB ID	NANPDB_4224

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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	182.173
Computed dipole moment(dipole)	3.484
Total solvent accessible surface area (SASA)	386.363
Hydrophobic component of SASA (FOSA)	137.123
Hydrophilic component of SASA (FISA)	249.24
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	613.969
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0197701
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0646666
Globularity descriptor (glob)	0.904205
Predicted polarizability in cubic angstroms (QPpolrz)	11.354
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.074
Predicted octanol/gas partition coefficient (QPlogPoct)	17.74
Predicted water/gas partition coefficient (QPlogPw)	18.752
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.087
Predicted aqueous solubility (QPlogS)	-0.064
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.34
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.082
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	42.89
Predicted brain/blood partition coefficient (QPlogBB)	-2.132
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.447
Predicted skin permeability, log Kp (QPlogKp)	-5.057
PM3 calculated ionization potential (IP(ev))	11
PM3 calculated electron affinity (EA(eV))	-1.802
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.099
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	25.128
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)	127.473
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
Q96RI1	NR1H4	Bile acid receptor FXR	T51426	SwissTargetPrediction
P27487	DPP4	Dipeptidyl peptidase IV	T31391	SwissTargetPrediction
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SwissTargetPrediction
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SwissTargetPrediction
Q13133	NR1H3	LXR-alpha	T52297	SwissTargetPrediction
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T51426	DI0043	Autoimmune liver disease	[ICD-11: DB96]	Q96RI1	NR1H4
T51426	DI0077	Cholelithiasis	[ICD-11: DC11]	Q96RI1	NR1H4
T51426	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q96RI1	NR1H4
T31391	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P27487	DPP4
T31391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P27487	DPP4
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3