N-Demethylnicaustrine



Compound IDCDAMM01521
Common nameN-Demethylnicaustrine
IUPAC name[2\',10\',13\'-triacetyloxy-8\',12\',15\',15\'-tetramethyl-5\'-[3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4\'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9\'-yl] pyridine-3-carboxylate
Molecular formulaC42H52N2O11

Experimental data

Retention time7.8
Adduct[M+K]+
Actual mz799.315
Theoretical mz799.32
Error6.95
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1629

Identifiers and class information

Inchi keyMYTZQCJTTCFLHG-UHFFFAOYNA-N
SmilesO=C(OC1C(OC(=O)C)C2=C(C)C(OC(=O)C)CC(C(OC(=O)C)C3C4(OC4)C(OC(=O)CC(NC)C=5C=CC=CC5)CCC13C)C2(C)C)C=6C=NC=CC6
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)6
Number of non-conjugated amine groups (#amine)1
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)10
Number of reactive functional groups (#rtvFG)6
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)760.88
Computed dipole moment(dipole)1.641
Total solvent accessible surface area (SASA)1051.19
Hydrophobic component of SASA (FOSA)561.285
Hydrophilic component of SASA (FISA)180.223
Pie component of the SASA (PISA)309.676
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2188
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)14
Free energy of solvation of dipole (dip^2/V)0.0012308
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.775385
Predicted polarizability in cubic angstroms (QPpolrz)77.946
Predicted hexadecane/gas partition coefficient (QPlogPC16)21.711
Predicted octanol/gas partition coefficient (QPlogPoct)34.417
Predicted water/gas partition coefficient (QPlogPw)17.165
Predicted octanol/water partition coefficient (QPlogPo/w)5.34
Predicted aqueous solubility (QPlogS)-5.959
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.161
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.369
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)48.277
Predicted brain/blood partition coefficient (QPlogBB)-1.639
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)20.678
Predicted skin permeability, log Kp (QPlogKp)-4.853
PM3 calculated ionization potential (IP(ev))9.453
PM3 calculated electron affinity (EA(eV))1.043
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)0.8
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)49.472
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)190.371
Number of nitrogen and oxygen atoms (#NandO)13
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
P08183ABCB1P-glycoprotein 1T25258SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P40306PSMB1026S proteosomeT09022SEA
P25786PSMA1Core proteasome 20S complexT61997SEA
P28072PSMB6Proteasome beta-1T54973SEA
Q99436PSMB7Proteasome beta-2T55986SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2

Copyright © 2025