16alpha-Acetoxycalactin



Compound IDCDAMM00543
Common name16alpha-Acetoxycalactin
IUPAC name[14-formyl-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
Molecular formulaC31H42O11

Experimental data

Retention time0.52
Adduct[M+H]+
Actual mz591.28
Theoretical mz591.28
Error0.04
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1911

Identifiers and class information

Inchi keyBMPDNBQADRWROC-YAZUEEJJNA-N
SmilesO=CC12CC3OC4(O)C(OC(C)CC4O)OC3CC2CCC5C1CCC6(C)C(C7=CC(=O)OC7)C(OC(=O)C)CC56O
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)5
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)590.666
Computed dipole moment(dipole)6.822
Total solvent accessible surface area (SASA)818.947
Hydrophobic component of SASA (FOSA)559.871
Hydrophilic component of SASA (FISA)231.312
Pie component of the SASA (PISA)27.765
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1627.61
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)14.35
Free energy of solvation of dipole (dip^2/V)0.0285915
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0303498
Globularity descriptor (glob)0.817101
Predicted polarizability in cubic angstroms (QPpolrz)56.038
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.702
Predicted octanol/gas partition coefficient (QPlogPoct)31.58
Predicted water/gas partition coefficient (QPlogPw)20.878
Predicted octanol/water partition coefficient (QPlogPo/w)1.803
Predicted aqueous solubility (QPlogS)-5.238
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.683
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.624
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)63.441
Predicted brain/blood partition coefficient (QPlogBB)-2.048
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)25.11
Predicted skin permeability, log Kp (QPlogKp)-5.205
PM3 calculated ionization potential (IP(ev))10.172
PM3 calculated electron affinity (EA(eV))0.782
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.054
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)43.847
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)182.958
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1

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