Compound ID	CDAMM02074
Common name	L-Fucose
IUPAC name	6-methyloxane-2,3,4,5-tetrol
Molecular formula	C₆H₁₂O₅

Experimental data

Retention time	0.45
Adduct	[M+H]+
Actual mz	165.076
Theoretical mz	165.075
Error	6.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1147

Identifiers and class information

Inchi key	SHZGCJCMOBCMKK-DHVFOXMCSA-N
Smiles	OC1OC(C)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0000174
KNApSAcK ID	C00001118
FooDB ID	FDB023106
DrugBank ID	DB03283
ChEBI ID	CHEBI:27442
Pubchem Compound ID	840
PlantCyc ID	D-FUCOSE
UNPD ID	UNPD116728
Coconut ID	CNP0226197
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)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	164.158
Computed dipole moment(dipole)	5.336
Total solvent accessible surface area (SASA)	341.289
Hydrophobic component of SASA (FOSA)	169.312
Hydrophilic component of SASA (FISA)	171.978
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	537.495
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0529751
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0498111
Globularity descriptor (glob)	0.936753
Predicted polarizability in cubic angstroms (QPpolrz)	12.788
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.583
Predicted octanol/gas partition coefficient (QPlogPoct)	14.781
Predicted water/gas partition coefficient (QPlogPw)	15.059
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.518
Predicted aqueous solubility (QPlogS)	-0.956
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.369
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.555
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	231.758
Predicted brain/blood partition coefficient (QPlogBB)	-0.984
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	101.866
Predicted skin permeability, log Kp (QPlogKp)	-4.305
PM3 calculated ionization potential (IP(ev))	10.253
PM3 calculated electron affinity (EA(eV))	-2.207
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.844
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.387
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)	94.789
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