Compound ID	CDAMM02591
Common name	2-Deoxy-L-ribono-1,4-lactone
IUPAC name	4-hydroxy-5-(hydroxymethyl)oxolan-2-one
Molecular formula	C₅H₈O₄

Experimental data

Retention time	9.54
Adduct	[M+H]+
Actual mz	133.051
Theoretical mz	133.049
Error	11.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7052

Identifiers and class information

Inchi key	YIXDEYPPAGPYDP-UHFFFAOYNA-N
Smiles	O=C1OC(CO)C(O)C1
Superclass	Organoheterocyclic compounds
Class	Lactones

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033958
KNApSAcK ID	C00036483
FooDB ID	FDB012177
DrugBank ID
ChEBI ID	CHEBI:17281
Pubchem Compound ID	4635870
PlantCyc ID
UNPD ID	UNPD33914
Coconut ID	CNP0110439
LipidMAPS ID
NANPDB ID

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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	132.116
Computed dipole moment(dipole)	7.775
Total solvent accessible surface area (SASA)	305.02
Hydrophobic component of SASA (FOSA)	139.241
Hydrophilic component of SASA (FISA)	165.779
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	460.804
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.131171
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0296733
Globularity descriptor (glob)	0.945904
Predicted polarizability in cubic angstroms (QPpolrz)	10.361
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.348
Predicted octanol/gas partition coefficient (QPlogPoct)	10.979
Predicted water/gas partition coefficient (QPlogPw)	10.152
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.246
Predicted aqueous solubility (QPlogS)	-0.321
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.285
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.407
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	265.347
Predicted brain/blood partition coefficient (QPlogBB)	-0.853
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	117.913
Predicted skin permeability, log Kp (QPlogKp)	-4.287
PM3 calculated ionization potential (IP(ev))	11.011
PM3 calculated electron affinity (EA(eV))	-1.009
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.966
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.03
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)	85.825
Number of nitrogen and oxygen atoms (#NandO)	4
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
P06280	GLA	Alpha-galactosidase A	T61339	SEA
P04183	TK1	Thymidine kinase, cytosolic	T30081	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T30081	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P04183	TK1
T30081	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P04183	TK1
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA