Compound ID	CDAMM01363
Common name	D-Ribulose 5-phosphate
IUPAC name	(2,3,5-trihydroxy-4-oxopentyl) dihydrogen phosphate
Molecular formula	C₅H₁₁O₈P

Experimental data

Retention time	5.05
Adduct	[M+NH4]+
Actual mz	248.051
Theoretical mz	248.053
Error	7.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9826

Identifiers and class information

Inchi key	FNZLKVNUWIIPSJ-UHNVWZDZSA-N
Smiles	O=C(CO)C(O)C(O)COP(=O)(O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0000618
KNApSAcK ID	C00019543
FooDB ID	FDB022145
DrugBank ID	DB04034
ChEBI ID	CHEBI:16332
Pubchem Compound ID	850
PlantCyc ID	XYLULOSE-5-PHOSPHATE
UNPD ID	UNPD10515
Coconut ID	CNP0198905
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	230.111
Computed dipole moment(dipole)	3.974
Total solvent accessible surface area (SASA)	426.176
Hydrophobic component of SASA (FOSA)	88.864
Hydrophilic component of SASA (FISA)	332.533
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.779
Total solvent accesible volume (volume)	679.988
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0232204
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0520911
Globularity descriptor (glob)	0.877492
Predicted polarizability in cubic angstroms (QPpolrz)	13.996
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.716
Predicted octanol/gas partition coefficient (QPlogPoct)	16.672
Predicted water/gas partition coefficient (QPlogPw)	17.373
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.815
Predicted aqueous solubility (QPlogS)	-0.312
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.355
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.101
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.446
Predicted brain/blood partition coefficient (QPlogBB)	-2.967
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.203
Predicted skin permeability, log Kp (QPlogKp)	-6.592
PM3 calculated ionization potential (IP(ev))	10.265
PM3 calculated electron affinity (EA(eV))	-0.167
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.646
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.047
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)	160.053
Number of nitrogen and oxygen atoms (#NandO)	8
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
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SwissTargetPrediction and 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
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
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