Compound ID	CDAMM02158
Common name	Albine
IUPAC name	12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
Molecular formula	C₁₄H₂₀N₂O

Experimental data

Retention time	0.56
Adduct	[2M+H]+
Actual mz	465.321
Theoretical mz	465.323
Error	5.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.058

Identifiers and class information

Inchi key	QJVOZXGJOGJKPT-CCPZOLEANA-N
Smiles	O=C1C=CN2CC3CNC(CC=C)C(C3)C2C1
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00002204
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2547
Pubchem Compound ID	4486243
PlantCyc ID
UNPD ID	UNPD10366
Coconut ID	CNP0126266
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	0
Computed dipole moment(dipole)	0
Total solvent accessible surface area (SASA)	0
Hydrophobic component of SASA (FOSA)	0
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)	0
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0
Predicted polarizability in cubic angstroms (QPpolrz)	0
Predicted hexadecane/gas partition coefficient (QPlogPC16)	0
Predicted octanol/gas partition coefficient (QPlogPoct)	0
Predicted water/gas partition coefficient (QPlogPw)	0
Predicted octanol/water partition coefficient (QPlogPo/w)	0
Predicted aqueous solubility (QPlogS)	0
Conformation-independent predicted aqueous solubility (CIQPlogS)	0
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	0
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	0
PM3 calculated ionization potential (IP(ev))	0
PM3 calculated electron affinity (EA(eV))	0
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0
Predicted qualitative human oral absorption (HumanOralAbsorption)	0
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2