Compound ID	CDAMM02668
Common name	1-18:3-2-18:3-monogalactosyldiacylglycerol
IUPAC name	[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate
Molecular formula	C₄₅H₇₄O₁₁

Experimental data

Retention time	4.57
Adduct	[M+H]+
Actual mz	791.529
Theoretical mz	791.53
Error	1.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3296

Identifiers and class information

Inchi key	FRMJXPCHGMQHNY-UHFFFAOYNA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(OO)C(O)C1O)CCCCCCCC=CCC=CCC=CCC
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB030239
DrugBank ID
ChEBI ID
Pubchem Compound ID	25202561
PlantCyc ID	CPD-8168
UNPD ID
Coconut ID	CNP0410857
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	38
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	791.073
Computed dipole moment(dipole)	10.462
Total solvent accessible surface area (SASA)	1503.56
Hydrophobic component of SASA (FOSA)	1151.53
Hydrophilic component of SASA (FISA)	265.355
Pie component of the SASA (PISA)	86.677
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2818.37
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	15.9
Free energy of solvation of dipole (dip^2/V)	0.0388365
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0211498
Globularity descriptor (glob)	0.641765
Predicted polarizability in cubic angstroms (QPpolrz)	83.065
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.457
Predicted octanol/gas partition coefficient (QPlogPoct)	41.805
Predicted water/gas partition coefficient (QPlogPw)	18.869
Predicted octanol/water partition coefficient (QPlogPo/w)	7.942
Predicted aqueous solubility (QPlogS)	-10.706
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.696
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.742
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	30.167
Predicted brain/blood partition coefficient (QPlogBB)	-6.022
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	11.244
Predicted skin permeability, log Kp (QPlogKp)	-2.456
PM3 calculated ionization potential (IP(ev))	9.66
PM3 calculated electron affinity (EA(eV))	-0.676
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	1.111
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	61.056
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)	181.031
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)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SEA
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	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
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
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
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