Compound ID	CDAMM01418
Common name	Erythronic acid
IUPAC name	2,3,4-trihydroxybutanoic acid
Molecular formula	C₄H₈O₅

Experimental data

Retention time	5.19
Adduct	[M+K]+
Actual mz	175.001
Theoretical mz	175
Error	5.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2446

Identifiers and class information

Inchi key	JPIJQSOTBSSVTP-MZTXYVAJNA-N
Smiles	O=C(O)C(O)C(O)CO
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0000613
KNApSAcK ID	C00033834
FooDB ID	FDB022143
DrugBank ID
ChEBI ID	CHEBI:15908
Pubchem Compound ID	439535
PlantCyc ID	L-THREONATE
UNPD ID	UNPD186696
Coconut ID	CNP0144827
LipidMAPS ID
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	136.104
Computed dipole moment(dipole)	6.724
Total solvent accessible surface area (SASA)	308.58
Hydrophobic component of SASA (FOSA)	82.878
Hydrophilic component of SASA (FISA)	225.702
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	462.572
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.1
Free energy of solvation of dipole (dip^2/V)	0.097734
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0342391
Globularity descriptor (glob)	0.937383
Predicted polarizability in cubic angstroms (QPpolrz)	8.506
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.917
Predicted octanol/gas partition coefficient (QPlogPoct)	11.346
Predicted water/gas partition coefficient (QPlogPw)	11.076
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.085
Predicted aqueous solubility (QPlogS)	-0.112
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.421
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.738
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	18.162
Predicted brain/blood partition coefficient (QPlogBB)	-1.511
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.263
Predicted skin permeability, log Kp (QPlogKp)	-5.103
PM3 calculated ionization potential (IP(ev))	11.004
PM3 calculated electron affinity (EA(eV))	-0.683
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.156
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	43.129
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)	113.099
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD