Compound ID	CDAMM01138
Common name	2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine
IUPAC name	(3-hexadecoxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular formula	C₄₄H₈₀NO₇P

Experimental data

Retention time	17.56
Adduct	[M+H]+
Actual mz	766.577
Theoretical mz	766.574
Error	3.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8947

Identifiers and class information

Inchi key	YHSSHPWVFALMBA-UCKGYWORNA-N
Smiles	O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCC=CCC=CCC=CCC=CCC=CCC
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039528
KNApSAcK ID
FooDB ID	FDB019143
DrugBank ID
ChEBI ID	CHEBI:86437
Pubchem Compound ID	53394289
PlantCyc ID
UNPD ID	UNPD180343
Coconut ID	CNP0002640
LipidMAPS ID	LMGP01020058
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	0
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	0
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	0
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0
Predicted polarizability in cubic angstroms (QPpolrz)	0
Predicted hexadecane/gas partition coefficient (QPlogPC16)	0
Predicted octanol/gas partition coefficient (QPlogPoct)	0
Predicted water/gas partition coefficient (QPlogPw)	0
Predicted octanol/water partition coefficient (QPlogPo/w)	0
Predicted aqueous solubility (QPlogS)	0
Conformation-independent predicted aqueous solubility (CIQPlogS)	0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	0
PM3 calculated ionization potential (IP(ev))	0
PM3 calculated electron affinity (EA(eV))	0
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0
Predicted qualitative human oral absorption (HumanOralAbsorption)	0
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	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
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
Q9UP65	PLA2G4C	Cytosolic phospholipase A2 gamma	T91113	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T81443	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	O00206	TLR4
T81443	DI0346	Prostate cancer	[ICD-11: 2C82]	O00206	TLR4
T81443	DI0375	Sepsis	[ICD-11: 1G40-1G41]	O00206	TLR4
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
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
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2