15beta-hydroxy-5,6-dehydrocalotropin



Compound IDCDAMM00710
Common name15beta-hydroxy-5,6-dehydrocalotropin
IUPAC name9,10,21,22-tetrahydroxy-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]pentacos-1(25)-ene-14-carbaldehyde
Molecular formulaC29H38O10

Experimental data

Retention time0.46
Adduct[M+H]+
Actual mz547.257
Theoretical mz547.253
Error6.44
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0403

Identifiers and class information

Inchi keyAHSAHDDQVBSJOO-TUJVHQDSSA-N
SmilesO=CC12C(=CCC3C1CCC4(C)C(C5=CC(=O)OC5)CC(O)C34O)CC6OC7OC(C)CC(O)C7(O)OC6C2
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)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)546.613
Computed dipole moment(dipole)7.777
Total solvent accessible surface area (SASA)743.335
Hydrophobic component of SASA (FOSA)471.151
Hydrophilic component of SASA (FISA)221.489
Pie component of the SASA (PISA)50.694
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1474.13
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)14.05
Free energy of solvation of dipole (dip^2/V)0.0410305
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0378026
Globularity descriptor (glob)0.842697
Predicted polarizability in cubic angstroms (QPpolrz)50.114
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.615
Predicted octanol/gas partition coefficient (QPlogPoct)31.002
Predicted water/gas partition coefficient (QPlogPw)21.954
Predicted octanol/water partition coefficient (QPlogPo/w)1.074
Predicted aqueous solubility (QPlogS)-4.305
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.039
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.319
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)78.617
Predicted brain/blood partition coefficient (QPlogBB)-1.817
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)31.662
Predicted skin permeability, log Kp (QPlogKp)-4.943
PM3 calculated ionization potential (IP(ev))10.155
PM3 calculated electron affinity (EA(eV))0.51
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-0.173
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)54.2
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)162.053
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

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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