Pratialin B



Compound IDCDAMM01807
Common namePratialin B
IUPAC name2-[[6-[[6-(1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formulaC32H48O18

Experimental data

Retention time9.14
Adduct[M+H]+
Actual mz721.288
Theoretical mz721.291
Error4.96
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5882

Identifiers and class information

Inchi keyFBLZLVLZLQKTQA-YJSZRFQLNA-N
SmilesOCCCC=CC(OC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C#CC#CC=CC
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

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)28
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)720.72
Computed dipole moment(dipole)4.794
Total solvent accessible surface area (SASA)1004.98
Hydrophobic component of SASA (FOSA)500.033
Hydrophilic component of SASA (FISA)409.08
Pie component of the SASA (PISA)95.867
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1992.07
Number of hydrogen bond donors (donorHB)12
Number of hydrogen bond acceptors (accptHB)30.6
Free energy of solvation of dipole (dip^2/V)0.0115372
Index of cohesive interaction in solids (ACxDN^.5/SA)0.105476
Globularity descriptor (glob)0.761864
Predicted polarizability in cubic angstroms (QPpolrz)56.505
Predicted hexadecane/gas partition coefficient (QPlogPC16)23.097
Predicted octanol/gas partition coefficient (QPlogPoct)53.454
Predicted water/gas partition coefficient (QPlogPw)47.112
Predicted octanol/water partition coefficient (QPlogPo/w)-4.25
Predicted aqueous solubility (QPlogS)-0.405
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.429
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.842
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.308
Predicted brain/blood partition coefficient (QPlogBB)-5.823
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.378
Predicted skin permeability, log Kp (QPlogKp)-6.033
PM3 calculated ionization potential (IP(ev))9.176
PM3 calculated electron affinity (EA(eV))0.145
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)-2.616
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)300.311
Number of nitrogen and oxygen atoms (#NandO)18
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
P16109SELPP-selectinT10965SEA

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

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