Compound ID	CDAMM00259
Common name	Aloperine
IUPAC name	(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
Molecular formula	C₁₅H₂₄N₂

Experimental data

Retention time	5.005
Adduct	[M+H]+
Actual mz	233.198
Theoretical mz	233.201
Error	13.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2

Identifiers and class information

Inchi key	AERBNCYCJBRYDG-KSZLIROESA-N
Smiles	C1CCN2CC3CC(C2C1)C=C4C3NCCC4
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Tribulus terrestris L.

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00002205
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2609
Pubchem Compound ID	162147
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Molecular weight (mol_MW)	232.368
Computed dipole moment(dipole)	1.213
Total solvent accessible surface area (SASA)	475.632
Hydrophobic component of SASA (FOSA)	436.835
Hydrophilic component of SASA (FISA)	14.661
Pie component of the SASA (PISA)	24.137
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	836.056
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0017604
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0073586
Globularity descriptor (glob)	0.902369
Predicted polarizability in cubic angstroms (QPpolrz)	27.535
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.686
Predicted octanol/gas partition coefficient (QPlogPoct)	11.551
Predicted water/gas partition coefficient (QPlogPw)	6.04
Predicted octanol/water partition coefficient (QPlogPo/w)	1.944
Predicted aqueous solubility (QPlogS)	-1.293
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.628
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.679
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	447.376
Predicted brain/blood partition coefficient (QPlogBB)	1.24
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	253.821
Predicted skin permeability, log Kp (QPlogKp)	-5.83
PM3 calculated ionization potential (IP(ev))	8.67
PM3 calculated electron affinity (EA(eV))	-1.187
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.243
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.772
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)	17.645
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