Compound ID	CDAMM02157
Common name	Alchorneine
IUPAC name	1-methoxy-7,7-dimethyl-2-prop-1-en-2-yl-2,3-dihydroimidazo[1,2-a]pyrimidine
Molecular formula	C₁₂H₁₉N₃O

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	222.16
Theoretical mz	222.16
Error	3.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5558

Identifiers and class information

Inchi key	RCNXAKUMTKVCLL-UEQNJFAPNA-N
Smiles	N1=C2N(OC)C(C(=C)C)CN2C=CC1(C)C
Superclass	Organoheterocyclic compounds
Class	Azolidines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00002311
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2551
Pubchem Compound ID	4485348
PlantCyc ID
UNPD ID	UNPD105645
Coconut ID	CNP0286080
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	221.302
Computed dipole moment(dipole)	4.054
Total solvent accessible surface area (SASA)	487.327
Hydrophobic component of SASA (FOSA)	385.137
Hydrophilic component of SASA (FISA)	13.29
Pie component of the SASA (PISA)	88.9
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	839.101
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.7
Free energy of solvation of dipole (dip^2/V)	0.0195832
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.882851
Predicted polarizability in cubic angstroms (QPpolrz)	26.992
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.811
Predicted octanol/gas partition coefficient (QPlogPoct)	10.238
Predicted water/gas partition coefficient (QPlogPw)	4.79
Predicted octanol/water partition coefficient (QPlogPo/w)	2.98
Predicted aqueous solubility (QPlogS)	-3.189
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.401
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.852
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7410.88
Predicted brain/blood partition coefficient (QPlogBB)	0.329
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4310.98
Predicted skin permeability, log Kp (QPlogKp)	-1.259
PM3 calculated ionization potential (IP(ev))	8.282
PM3 calculated electron affinity (EA(eV))	-0.688
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.021
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	24.807
Number of nitrogen and oxygen atoms (#NandO)	4
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