Compound ID	CDAMM00351
Common name	Arenaine
IUPAC name	(4S,4aS)-1-amino-7-ethenyl-4,7-dimethyl-4,4a,5,6-tetrahydropyrrolo[1,2-c]pyrimidin-3-one
Molecular formula	C₁₁H₁₇N₃O

Experimental data

Retention time	49.823
Adduct	[M+H]+
Actual mz	208.146
Theoretical mz	208.144
Error	6.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.76

Identifiers and class information

Inchi key	JICZMZVYTMAXGX-UHFFFAOYNA-N
Smiles	O=C1NC(=N)N2C(CCC2(C=C)C)C1C
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Plumbago zeylanica Linn.

External sources

HMDB ID	HMDB0030354
KNApSAcK ID	C00001962
FooDB ID	FDB002199
DrugBank ID
ChEBI ID	CHEBI:2815
Pubchem Compound ID	442505
PlantCyc ID
UNPD ID	UNPD74
Coconut ID
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	207.275
Computed dipole moment(dipole)	9.977
Total solvent accessible surface area (SASA)	418.744
Hydrophobic component of SASA (FOSA)	278.11
Hydrophilic component of SASA (FISA)	110.281
Pie component of the SASA (PISA)	30.353
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	724.224
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.137439
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0135091
Globularity descriptor (glob)	0.93139
Predicted polarizability in cubic angstroms (QPpolrz)	21.835
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.768
Predicted octanol/gas partition coefficient (QPlogPoct)	13.598
Predicted water/gas partition coefficient (QPlogPw)	8.111
Predicted octanol/water partition coefficient (QPlogPo/w)	1.344
Predicted aqueous solubility (QPlogS)	-2.28
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.092
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.787
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	891.47
Predicted brain/blood partition coefficient (QPlogBB)	-0.405
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	436.939
Predicted skin permeability, log Kp (QPlogKp)	-3.253
PM3 calculated ionization potential (IP(ev))	8.629
PM3 calculated electron affinity (EA(eV))	-0.286
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.218
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.615
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)	64.001
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