4-{7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-9a-[(dodecylimino)methyl]-3a,5a-dihydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one



Compound IDCDAMM00231
Common name4-{7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-9a-[(dodecylimino)methyl]-3a,5a-dihydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
IUPAC name3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-10-(dodecyliminomethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular formulaC41H67NO8

Experimental data

Retention time39.12
Adduct[M+Na]+
Actual mz724.475
Theoretical mz724.476
Error0.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5328

Identifiers and class information

Inchi keyBFHMKTVRGVIFNE-UHFFFAOYSA-N
SmilesCCCCCCCCCCCCN=CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)OC6CC(C(C(O6)C)O)O
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)10
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)19
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)701.982
Computed dipole moment(dipole)8.682
Total solvent accessible surface area (SASA)1177.5
Hydrophobic component of SASA (FOSA)961.921
Hydrophilic component of SASA (FISA)188.43
Pie component of the SASA (PISA)27.148
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2272.54
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)12.8
Free energy of solvation of dipole (dip^2/V)0.03317
Index of cohesive interaction in solids (ACxDN^.5/SA)0.021741
Globularity descriptor (glob)0.709925
Predicted polarizability in cubic angstroms (QPpolrz)72.853
Predicted hexadecane/gas partition coefficient (QPlogPC16)22.58
Predicted octanol/gas partition coefficient (QPlogPoct)37.077
Predicted water/gas partition coefficient (QPlogPw)18.295
Predicted octanol/water partition coefficient (QPlogPo/w)6.38
Predicted aqueous solubility (QPlogS)-9.302
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.302
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.355
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)161.814
Predicted brain/blood partition coefficient (QPlogBB)-3.074
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)69.086
Predicted skin permeability, log Kp (QPlogKp)-3.072
PM3 calculated ionization potential (IP(ev))9.932
PM3 calculated electron affinity (EA(eV))0.479
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)1.188
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)77.922
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)145.73
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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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