AS 1-5



Compound IDCDAMM01821
Common nameAS 1-5
IUPAC name2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
Molecular formulaC40H77NO9

Experimental data

Retention time16.33
Adduct[M+K]+
Actual mz754.529
Theoretical mz754.523
Error7.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3901

Identifiers and class information

Inchi keyFMRHRMJAYYLKAI-BYCLXTJYNA-N
SmilesO=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassSphingolipids

Pharmacokinetic properties

Number of descriptor values(#stars)11
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)39
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)716.05
Computed dipole moment(dipole)4.403
Total solvent accessible surface area (SASA)1442.63
Hydrophobic component of SASA (FOSA)1180.95
Hydrophilic component of SASA (FISA)253.413
Pie component of the SASA (PISA)8.264
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2651.81
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)16.1
Free energy of solvation of dipole (dip^2/V)0.0073106
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0295271
Globularity descriptor (glob)0.642252
Predicted polarizability in cubic angstroms (QPpolrz)75.008
Predicted hexadecane/gas partition coefficient (QPlogPC16)28.963
Predicted octanol/gas partition coefficient (QPlogPoct)42.745
Predicted water/gas partition coefficient (QPlogPw)24.063
Predicted octanol/water partition coefficient (QPlogPo/w)5.596
Predicted aqueous solubility (QPlogS)-8.207
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.224
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.986
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.444
Predicted brain/blood partition coefficient (QPlogBB)-5.883
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)14.904
Predicted skin permeability, log Kp (QPlogKp)-2.416
PM3 calculated ionization potential (IP(ev))9.455
PM3 calculated electron affinity (EA(eV))-0.61
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.019
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)46.29
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)21.415
Van der Waals surface area (PSA)175.965
Number of nitrogen and oxygen atoms (#NandO)10
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
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
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
O60603TLR2Toll-like receptor 2T82078SEA

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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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