Compound ID	CDAMM01680
Common name	PE(P-16:0/22:0)
IUPAC name	[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] docosanoate
Molecular formula	C₄₃H₈₆NO₇P

Experimental data

Retention time	16.28
Adduct	[M+H]+
Actual mz	760.628
Theoretical mz	760.621
Error	9.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0112

Identifiers and class information

Inchi key	INIDTPCUHFMQHT-PVPDQLFYSA-N
Smiles	O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

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

External sources

HMDB ID	HMDB0011355
KNApSAcK ID
FooDB ID	FDB028093
DrugBank ID
ChEBI ID
Pubchem Compound ID	75957997
PlantCyc ID
UNPD ID
Coconut ID	CNP0002000
LipidMAPS ID	LMGP02030030
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	45
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	760.129
Computed dipole moment(dipole)	5.068
Total solvent accessible surface area (SASA)	1624.98
Hydrophobic component of SASA (FOSA)	1472.91
Hydrophilic component of SASA (FISA)	135.49
Pie component of the SASA (PISA)	16.508
Weakly polar component of the SASA (WPSA)	0.071
Total solvent accesible volume (volume)	2940.73
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.7
Free energy of solvation of dipole (dip^2/V)	0.0087328
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0103391
Globularity descriptor (glob)	0.610876
Predicted polarizability in cubic angstroms (QPpolrz)	82.797
Predicted hexadecane/gas partition coefficient (QPlogPC16)	31.284
Predicted octanol/gas partition coefficient (QPlogPoct)	35.166
Predicted water/gas partition coefficient (QPlogPw)	8.685
Predicted octanol/water partition coefficient (QPlogPo/w)	10.512
Predicted aqueous solubility (QPlogS)	-13.88
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.592
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.826
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	32.475
Predicted brain/blood partition coefficient (QPlogBB)	-4.17
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.148
Predicted skin permeability, log Kp (QPlogKp)	-1.701
PM3 calculated ionization potential (IP(ev))	9.203
PM3 calculated electron affinity (EA(eV))	0.027
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.382
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.632
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)	115.654
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SEA
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	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
P16109	SELP	P-selectin	T10965	SEA
Q13822	ENPP2	Autotaxin	T63512	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
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
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
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
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2