AS 1-1



Compound IDCDAMM01631
Common nameAS 1-1
IUPAC name2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetradecanamide
Molecular formulaC38H71NO9

Experimental data

Retention time11.62
Adduct[M+Na]+
Actual mz708.512
Theoretical mz708.502
Error13.67
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4438

Identifiers and class information

Inchi keyDSCPFMRUDHIMNW-RBIAQBDQNA-N
SmilesO=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassSphingolipids

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)1
Number of rotatable bonds (#rotor)36
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)685.98
Computed dipole moment(dipole)1.369
Total solvent accessible surface area (SASA)1425.98
Hydrophobic component of SASA (FOSA)1126.25
Hydrophilic component of SASA (FISA)273.432
Pie component of the SASA (PISA)26.301
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2554.72
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)16.1
Free energy of solvation of dipole (dip^2/V)0.0007334
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0298718
Globularity descriptor (glob)0.633793
Predicted polarizability in cubic angstroms (QPpolrz)73.221
Predicted hexadecane/gas partition coefficient (QPlogPC16)28.639
Predicted octanol/gas partition coefficient (QPlogPoct)42.131
Predicted water/gas partition coefficient (QPlogPw)25.417
Predicted octanol/water partition coefficient (QPlogPo/w)4.86
Predicted aqueous solubility (QPlogS)-8.203
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.649
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.209
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)15.191
Predicted brain/blood partition coefficient (QPlogBB)-6.144
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.292
Predicted skin permeability, log Kp (QPlogKp)-3.01
PM3 calculated ionization potential (IP(ev))9.593
PM3 calculated electron affinity (EA(eV))-0.722
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.121
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)50.633
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)27.81
Van der Waals surface area (PSA)177.751
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P0DJD9PGA5Pepsin AT17863SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P17931LGALS3Galectin-3T72038SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
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
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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