Ervadivaricatine A



Compound IDCDAMM00425
Common nameErvadivaricatine A
IUPAC namemethyl 15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Molecular formulaC43H54N4O5

Experimental data

Retention time45.616
Adduct[M+H]+
Actual mz707.408
Theoretical mz707.417
Error12.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.33

Identifiers and class information

Inchi keyABJYICNGIWOJHA-UHFFFAOYSA-N
SmilesCCC1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
SuperclassAlkaloids and derivatives
ClassIbogan-type alkaloids

Pharmacokinetic properties

Number of descriptor values(#stars)9
Number of non-conjugated amine groups (#amine)2
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)6
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)720.95
Computed dipole moment(dipole)5.192
Total solvent accessible surface area (SASA)1069.69
Hydrophobic component of SASA (FOSA)796.625
Hydrophilic component of SASA (FISA)91.211
Pie component of the SASA (PISA)181.857
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2152.07
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)8.75
Free energy of solvation of dipole (dip^2/V)0.0125258
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0115682
Globularity descriptor (glob)0.753604
Predicted polarizability in cubic angstroms (QPpolrz)77.856
Predicted hexadecane/gas partition coefficient (QPlogPC16)20.669
Predicted octanol/gas partition coefficient (QPlogPoct)33.93
Predicted water/gas partition coefficient (QPlogPw)14.376
Predicted octanol/water partition coefficient (QPlogPo/w)7.515
Predicted aqueous solubility (QPlogS)-8.844
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.755
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.839
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)84.091
Predicted brain/blood partition coefficient (QPlogBB)-0.072
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)41.676
Predicted skin permeability, log Kp (QPlogKp)-6.109
PM3 calculated ionization potential (IP(ev))7.902
PM3 calculated electron affinity (EA(eV))-0.091
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)2.402
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)79.48
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)100.33
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)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P31391SSTR4Somatostatin receptor 4T62974SEA
P30872SSTR1Somatostatin receptor 1T16633SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T62974DI0087Chronic pain[ICD-11: MG30]P31391SSTR4
T62974DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P31391SSTR4
T16633DI0108Cushing syndrome[ICD-11: 5A70]P30872SSTR1
T16633DI0395Stomach cancer[ICD-11: 2B72]P30872SSTR1

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