Butyroside D



Compound IDCDAMM02507
Common nameButyroside D
IUPAC name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,5S,6aR,6bS,8R,8aS,12aR,14aS,14bS)-8a-[(2S,3R,4R,5R)-3-[(2R,3S,4S,5R,6S)-5-[(2R,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular formulaC57H90O29

Experimental data

Retention time4.5
Adduct[M+NH4]+
Actual mz1256.59
Theoretical mz1256.59
Error2.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0644

Identifiers and class information

Inchi keyBURVLOHDYXSEEN-UHFFFAOYNA-N
SmilesO=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(OC%10OCC(O)(CO)C%10O)C9O)C(O)C8O)C(O)CC5(C)C4(C)CC(O)C3C2(C)CO)C(O)C(O)C1O
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)18
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)29
Number of reactive functional groups (#rtvFG)5
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)1239.32
Computed dipole moment(dipole)8.521
Total solvent accessible surface area (SASA)1444.21
Hydrophobic component of SASA (FOSA)794.968
Hydrophilic component of SASA (FISA)646.218
Pie component of the SASA (PISA)3.021
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)3112.47
Number of hydrogen bond donors (donorHB)15
Number of hydrogen bond acceptors (accptHB)43.55
Free energy of solvation of dipole (dip^2/V)0.0233264
Index of cohesive interaction in solids (ACxDN^.5/SA)0.11679
Globularity descriptor (glob)0.713848
Predicted polarizability in cubic angstroms (QPpolrz)99.815
Predicted hexadecane/gas partition coefficient (QPlogPC16)34.99
Predicted octanol/gas partition coefficient (QPlogPoct)81.362
Predicted water/gas partition coefficient (QPlogPw)66.079
Predicted octanol/water partition coefficient (QPlogPo/w)-4.879
Predicted aqueous solubility (QPlogS)-1.711
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.647
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.369
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.002
Predicted brain/blood partition coefficient (QPlogBB)-9.639
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
Predicted skin permeability, log Kp (QPlogKp)-10.634
PM3 calculated ionization potential (IP(ev))9.358
PM3 calculated electron affinity (EA(eV))-0.299
Number of likely metabolic reactions (#metab)19
Prediction of binding to human serum albumin (QPlogKhsa)-3.095
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)467.425
Number of nitrogen and oxygen atoms (#NandO)29
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
P13726F3Coagulation factor VII/tissue factorT72702SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3

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