Compound ID	CDAMM02072
Common name	Glycerol 3-phosphate
IUPAC name	2,3-dihydroxypropyl dihydrogen phosphate
Molecular formula	C₃H₉O₆P

Experimental data

Retention time	12.72
Adduct	[M+Na]+
Actual mz	195.004
Theoretical mz	195.003
Error	2.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5349

Identifiers and class information

Inchi key	AWUCVROLDVIAJX-GSVOUGTGSA-N
Smiles	O=P(O)(O)OCC(O)CO
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0000126
KNApSAcK ID	C00007288
FooDB ID	FDB021800
DrugBank ID	DB02515
ChEBI ID	CHEBI:15978
Pubchem Compound ID	754
PlantCyc ID	GLYCEROL-3P
UNPD ID	UNPD164174
Coconut ID	CNP0375698
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	172.074
Computed dipole moment(dipole)	7.982
Total solvent accessible surface area (SASA)	372.96
Hydrophobic component of SASA (FOSA)	96.386
Hydrophilic component of SASA (FISA)	271.637
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.938
Total solvent accesible volume (volume)	555.441
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.4
Free energy of solvation of dipole (dip^2/V)	0.114706
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.045045
Globularity descriptor (glob)	0.876182
Predicted polarizability in cubic angstroms (QPpolrz)	10.938
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.909
Predicted octanol/gas partition coefficient (QPlogPoct)	15.192
Predicted water/gas partition coefficient (QPlogPw)	14.834
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.203
Predicted aqueous solubility (QPlogS)	-0.502
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.403
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.079
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.687
Predicted brain/blood partition coefficient (QPlogBB)	-2.266
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.857
Predicted skin permeability, log Kp (QPlogKp)	-5.758
PM3 calculated ionization potential (IP(ev))	10.38
PM3 calculated electron affinity (EA(eV))	-0.12
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.464
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.966
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)	117.971
Number of nitrogen and oxygen atoms (#NandO)	6
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
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	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
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1
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