scilliphaeoside



Compound IDCDAMM02622
Common namescilliphaeoside
IUPAC name5-[12,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular formulaC30H42O9

Experimental data

Retention time11.78
Adduct[M+H]+
Actual mz547.292
Theoretical mz547.29
Error3.33
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1195

Identifiers and class information

Inchi keyZBAPFMPUNXTWQQ-ZSBSFZBSSA-N
SmilesO=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C23C
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)7
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)546.656
Computed dipole moment(dipole)9.622
Total solvent accessible surface area (SASA)777.892
Hydrophobic component of SASA (FOSA)447.326
Hydrophilic component of SASA (FISA)232.741
Pie component of the SASA (PISA)97.825
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1556.86
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)13.45
Free energy of solvation of dipole (dip^2/V)0.059468
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0386623
Globularity descriptor (glob)0.835113
Predicted polarizability in cubic angstroms (QPpolrz)52.591
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.979
Predicted octanol/gas partition coefficient (QPlogPoct)33.324
Predicted water/gas partition coefficient (QPlogPw)22.867
Predicted octanol/water partition coefficient (QPlogPo/w)1.621
Predicted aqueous solubility (QPlogS)-4.633
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.206
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.667
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)61.492
Predicted brain/blood partition coefficient (QPlogBB)-2.083
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)24.277
Predicted skin permeability, log Kp (QPlogKp)-4.792
PM3 calculated ionization potential (IP(ev))9.677
PM3 calculated electron affinity (EA(eV))0.782
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)-0.004
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)55.496
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)149.209
Number of nitrogen and oxygen atoms (#NandO)9
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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