Compound ID	CDAMM02505
Common name	Dihydrodeoxycernuine
IUPAC name	11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
Molecular formula	C₁₆H₂₈N₂

Experimental data

Retention time	7.39
Adduct	[M+Na]+
Actual mz	271.214
Theoretical mz	271.214
Error	0.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2313

Identifiers and class information

Inchi key	YURLNPVZEVJTQP-WQFIEZSSNA-N
Smiles	N12CCCCC1CC3N4C2CCCC4CC(C)C3
Superclass	Organoheterocyclic compounds
Class	Quinolizidines

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00028194
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163065828
PlantCyc ID
UNPD ID	UNPD151676
Coconut ID	CNP0357182
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	248.411
Computed dipole moment(dipole)	0.323
Total solvent accessible surface area (SASA)	502.95
Hydrophobic component of SASA (FOSA)	502.95
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	903.147
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0001155
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.898419
Predicted polarizability in cubic angstroms (QPpolrz)	29.99
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.8
Predicted octanol/gas partition coefficient (QPlogPoct)	11.101
Predicted water/gas partition coefficient (QPlogPw)	4.87
Predicted octanol/water partition coefficient (QPlogPo/w)	2.185
Predicted aqueous solubility (QPlogS)	-1.215
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.215
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.628
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	616.169
Predicted brain/blood partition coefficient (QPlogBB)	-0.63
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	358.757
Predicted skin permeability, log Kp (QPlogKp)	-1.111
PM3 calculated ionization potential (IP(ev))	8.546
PM3 calculated electron affinity (EA(eV))	-2.133
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.17
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.672
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)	8.499
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names