Compound ID	CDAMM00922
Common name	PS(18:1(9Z)/20:3(8Z,11Z,14Z))
IUPAC name	2-amino-3-[hydroxy-(2-icosa-8,11,14-trienoyloxy-3-octadec-9-enoyloxypropoxy)phosphoryl]oxypropanoic acid
Molecular formula	C₄₄H₇₈NO₁₀P

Experimental data

Retention time	15.5
Adduct	[M+Na]+
Actual mz	834.519
Theoretical mz	834.525
Error	7.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1313

Identifiers and class information

Inchi key	HSAQFLIHNUSBEE-LIRCASFMSA-N
Smiles	O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0012393
KNApSAcK ID
FooDB ID	FDB029009
DrugBank ID
ChEBI ID	CHEBI:90024
Pubchem Compound ID	75958370
PlantCyc ID
UNPD ID
Coconut ID	CNP0084014
LipidMAPS ID	LMGP03010335
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
Number of non-conjugated amine groups (#amine)	1
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)	42
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	812.075
Computed dipole moment(dipole)	8.468
Total solvent accessible surface area (SASA)	1544.93
Hydrophobic component of SASA (FOSA)	1259
Hydrophilic component of SASA (FISA)	224.154
Pie component of the SASA (PISA)	61.773
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2899.65
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.0247289
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0155347
Globularity descriptor (glob)	0.636532
Predicted polarizability in cubic angstroms (QPpolrz)	83.512
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.937
Predicted octanol/gas partition coefficient (QPlogPoct)	39.253
Predicted water/gas partition coefficient (QPlogPw)	13.796
Predicted octanol/water partition coefficient (QPlogPo/w)	9.009
Predicted aqueous solubility (QPlogS)	-11.764
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.606
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.819
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.187
Predicted brain/blood partition coefficient (QPlogBB)	-5.257
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.609
Predicted skin permeability, log Kp (QPlogKp)	-3.463
PM3 calculated ionization potential (IP(ev))	9.446
PM3 calculated electron affinity (EA(eV))	0.425
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	1.655
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.151
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)	190.942
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
P34913	EPHX2	Epoxide hydratase	T35734	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
P08263	GSTA1	Glutathione S-transferase A1	T17221	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
P16109	SELP	P-selectin	T10965	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
Q13822	ENPP2	Autotaxin	T63512	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
O95977	S1PR4	Sphingosine 1-phosphate receptor Edg-6	T17523	SEA
O60906	SMPD2	Neutral sphingomyelinase	T57316	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
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
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
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
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
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
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
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
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
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2