Compound ID	CDAMM02184
Common name	D-1,5-Anhydrofructose
IUPAC name	4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
Molecular formula	C₆H₁₀O₅

Experimental data

Retention time	0.77
Adduct	[M+H]+
Actual mz	163.059
Theoretical mz	163.06
Error	6.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5847

Identifiers and class information

Inchi key	OCLOLUFOLJIQDC-UHFFFAOYNA-N
Smiles	O=C1COC(CO)C(O)C1O
Superclass	Organoheterocyclic compounds
Class	Oxanes

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0041561
KNApSAcK ID
FooDB ID	FDB021549
DrugBank ID
ChEBI ID	CHEBI:16715
Pubchem Compound ID	14299935
PlantCyc ID
UNPD ID	UNPD129521
Coconut ID	CNP0167741
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	-2
Molecular weight (mol_MW)	162.142
Computed dipole moment(dipole)	4.685
Total solvent accessible surface area (SASA)	338.334
Hydrophobic component of SASA (FOSA)	148.668
Hydrophilic component of SASA (FISA)	189.666
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	529.745
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.8
Free energy of solvation of dipole (dip^2/V)	0.0414326
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0450503
Globularity descriptor (glob)	0.935831
Predicted polarizability in cubic angstroms (QPpolrz)	12.478
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.387
Predicted octanol/gas partition coefficient (QPlogPoct)	13.308
Predicted water/gas partition coefficient (QPlogPw)	14.003
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.748
Predicted aqueous solubility (QPlogS)	-0.668
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.224
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.57
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	157.506
Predicted brain/blood partition coefficient (QPlogBB)	-1.121
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	67.1
Predicted skin permeability, log Kp (QPlogKp)	-4.631
PM3 calculated ionization potential (IP(ev))	10.3
PM3 calculated electron affinity (EA(eV))	-0.258
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.968
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.036
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)	103.075
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
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA