1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol



Compound IDCDAMM02002
Common name1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
IUPAC name[6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Molecular formulaC41H78O12S

Experimental data

Retention time9.65
Adduct[M+H]+
Actual mz795.531
Theoretical mz795.528
Error3.55
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6817

Identifiers and class information

Inchi keyRVUUQPKXGDTQPG-UHFFFAOYNA-N
SmilesO=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)40
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)795.12
Computed dipole moment(dipole)8.705
Total solvent accessible surface area (SASA)1367.4
Hydrophobic component of SASA (FOSA)1055.57
Hydrophilic component of SASA (FISA)311.824
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2675.89
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)16.5
Free energy of solvation of dipole (dip^2/V)0.0283204
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0241335
Globularity descriptor (glob)0.681684
Predicted polarizability in cubic angstroms (QPpolrz)75.251
Predicted hexadecane/gas partition coefficient (QPlogPC16)27.516
Predicted octanol/gas partition coefficient (QPlogPoct)39.64
Predicted water/gas partition coefficient (QPlogPw)18.418
Predicted octanol/water partition coefficient (QPlogPo/w)6.946
Predicted aqueous solubility (QPlogS)-7.784
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.535
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.875
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.77
Predicted brain/blood partition coefficient (QPlogBB)-6.321
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.082
Predicted skin permeability, log Kp (QPlogKp)-3.426
PM3 calculated ionization potential (IP(ev))10.446
PM3 calculated electron affinity (EA(eV))-0.048
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.42
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)36.657
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)204.743
Number of nitrogen and oxygen atoms (#NandO)12
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
P10253GAALysosomal alpha-glucosidase (by homology)T31514SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T31514DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P10253GAA
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T60526DI0037Asthma[ICD-11: CA23]P14151SELL
T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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