Compound ID	CDAMM02102
Common name	Heliotridine
IUPAC name	7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
Molecular formula	C₈H₁₃NO₂

Experimental data

Retention time	7.32
Adduct	[M+H]+
Actual mz	156.102
Theoretical mz	156.102
Error	3.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8916

Identifiers and class information

Class
Inchi key	HJSJELVDQOXCHO-HGXVMFPFNA-N
Smiles	OCC1=CCN2CCC(O)C12
Superclass	Alkaloids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00002089
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:5642
Pubchem Compound ID	10626
PlantCyc ID
UNPD ID	UNPD127792
Coconut ID	CNP0155407
LipidMAPS ID
NANPDB ID	NANPDB_845

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	155.196
Computed dipole moment(dipole)	1.013
Total solvent accessible surface area (SASA)	352.669
Hydrophobic component of SASA (FOSA)	232.795
Hydrophilic component of SASA (FISA)	82.938
Pie component of the SASA (PISA)	36.936
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	573.15
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0017906
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0216541
Globularity descriptor (glob)	0.946186
Predicted polarizability in cubic angstroms (QPpolrz)	15.21
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.24
Predicted octanol/gas partition coefficient (QPlogPoct)	10.018
Predicted water/gas partition coefficient (QPlogPw)	8.97
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.292
Predicted aqueous solubility (QPlogS)	0.274
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.233
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.305
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	403.921
Predicted brain/blood partition coefficient (QPlogBB)	0.164
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	205.439
Predicted skin permeability, log Kp (QPlogKp)	-4.693
PM3 calculated ionization potential (IP(ev))	9.328
PM3 calculated electron affinity (EA(eV))	-0.748
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.72
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.881
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)	48.863
Number of nitrogen and oxygen atoms (#NandO)	3
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