Compound ID	CDAMM02464
Common name	DG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
IUPAC name	(1-hydroxy-3-octadeca-9,12,15-trienoyloxypropan-2-yl) docosa-4,7,10,13,16,19-hexaenoate
Molecular formula	C₄₃H₆₆O₅

Experimental data

Retention time	13.57
Adduct	[M+H]+
Actual mz	663.499
Theoretical mz	663.498
Error	1.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4313

Identifiers and class information

Inchi key	VLUYADZBWJUSNX-CBEILCGKSA-N
Smiles	O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCCC=CCC=CCC=CCC
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0007324
KNApSAcK ID
FooDB ID	FDB024517
DrugBank ID
ChEBI ID
Pubchem Compound ID	85034240
PlantCyc ID
UNPD ID
Coconut ID	CNP0054197
LipidMAPS ID	LMGL02010242
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	32
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.991
Computed dipole moment(dipole)	2.806
Total solvent accessible surface area (SASA)	1576.11
Hydrophobic component of SASA (FOSA)	1286.18
Hydrophilic component of SASA (FISA)	153.857
Pie component of the SASA (PISA)	136.066
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2739.53
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0028739
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0036165
Globularity descriptor (glob)	0.600754
Predicted polarizability in cubic angstroms (QPpolrz)	84.234
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.357
Predicted octanol/gas partition coefficient (QPlogPoct)	31.05
Predicted water/gas partition coefficient (QPlogPw)	5.505
Predicted octanol/water partition coefficient (QPlogPo/w)	13.347
Predicted aqueous solubility (QPlogS)	-17.85
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.514
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.641
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	344.252
Predicted brain/blood partition coefficient (QPlogBB)	-4.207
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	156.232
Predicted skin permeability, log Kp (QPlogKp)	-0.803
PM3 calculated ionization potential (IP(ev))	9.695
PM3 calculated electron affinity (EA(eV))	-0.59
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	3.659
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	94.274
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
P16109	SELP	P-selectin	T10965	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
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
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
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
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