Compound ID	CDAMM00568
Common name	Ethylphosphate
IUPAC name	ethyl dihydrogen phosphate
Molecular formula	C₂H₇O₄P

Experimental data

Retention time	8.51
Adduct	[M+H]+
Actual mz	127.014
Theoretical mz	127.015
Error	7.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3319

Identifiers and class information

Inchi key	ZJXZSIYSNXKHEA-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCC
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives

Plant source

Piper longum L.

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0012228
KNApSAcK ID
FooDB ID	FDB028872
DrugBank ID	DB03822
ChEBI ID	CHEBI:42383
Pubchem Compound ID	74190
PlantCyc ID	CPD-8978
UNPD ID
Coconut ID	CNP0147648
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	126.049
Computed dipole moment(dipole)	7.438
Total solvent accessible surface area (SASA)	318.864
Hydrophobic component of SASA (FOSA)	137.596
Hydrophilic component of SASA (FISA)	176.333
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.935
Total solvent accesible volume (volume)	451.933
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.12242
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0221758
Globularity descriptor (glob)	0.893185
Predicted polarizability in cubic angstroms (QPpolrz)	9.364
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.75
Predicted octanol/gas partition coefficient (QPlogPoct)	9.71
Predicted water/gas partition coefficient (QPlogPw)	8.659
Predicted octanol/water partition coefficient (QPlogPo/w)	0.022
Predicted aqueous solubility (QPlogS)	-0.425
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.395
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.355
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.519
Predicted brain/blood partition coefficient (QPlogBB)	-1.139
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.129
Predicted skin permeability, log Kp (QPlogKp)	-4.385
PM3 calculated ionization potential (IP(ev))	10.317
PM3 calculated electron affinity (EA(eV))	-0.27
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-1.307
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.317
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)	72.979
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)	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
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
Q99500	S1PR3	Sphingosine 1-phosphate receptor Edg-3	T11241	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
P51575	P2RX1	P2X purinoceptor 1	T69091	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	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
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
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
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1