Compound ID	CDAMM01953
Common name	D-Erythrose 4-phosphate
IUPAC name	(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate
Molecular formula	C₄H₉O₇P

Experimental data

Retention time	7.42
Adduct	[M+H]+
Actual mz	201.018
Theoretical mz	201.016
Error	6.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5202

Identifiers and class information

Inchi key	NGHMDNPXVRFFGS-IUYQGCFVSA-N
Smiles	O=CC(O)C(O)COP(=O)(O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0001321
KNApSAcK ID	C00007472
FooDB ID	FDB001614
DrugBank ID	DB03937
ChEBI ID	CHEBI:16897
Pubchem Compound ID	697
PlantCyc ID	ERYTHROSE-4P
UNPD ID
Coconut ID	CNP0119522
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	200.085
Computed dipole moment(dipole)	4.372
Total solvent accessible surface area (SASA)	390.459
Hydrophobic component of SASA (FOSA)	87.859
Hydrophilic component of SASA (FISA)	297.736
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.863
Total solvent accesible volume (volume)	604.654
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0316105
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0416978
Globularity descriptor (glob)	0.885649
Predicted polarizability in cubic angstroms (QPpolrz)	12.265
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.5
Predicted octanol/gas partition coefficient (QPlogPoct)	13.719
Predicted water/gas partition coefficient (QPlogPw)	14.353
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.399
Predicted aqueous solubility (QPlogS)	-0.214
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.341
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.233
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.954
Predicted brain/blood partition coefficient (QPlogBB)	-2.498
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.463
Predicted skin permeability, log Kp (QPlogKp)	-6.143
PM3 calculated ionization potential (IP(ev))	10.507
PM3 calculated electron affinity (EA(eV))	0.135
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.591
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	18.392
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)	144.869
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SwissTargetPrediction
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SwissTargetPrediction and SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
Q9H1C0	LPAR5	Lysophosphatidic acid receptor 5	T18616	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1