Compound ID	CDAMM02333
Common name	7-Angeloylheliotridine
IUPAC name	[7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbut-2-enoate
Molecular formula	C₁₃H₁₉NO₃

Experimental data

Retention time	9.43
Adduct	[M+H]+
Actual mz	238.144
Theoretical mz	238.143
Error	2.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8922

Identifiers and class information

Class
Inchi key	TYGYPIIOOQNWBU-MCZAIVHYNA-N
Smiles	O=C(OC1CCN2CC=C(CO)C21)C(=CC)C
Superclass	Alkaloids and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00002079
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:7666
Pubchem Compound ID	13457
PlantCyc ID
UNPD ID	UNPD112021
Coconut ID	CNP0244343
LipidMAPS ID
NANPDB ID	NANPDB_873

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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	237.298
Computed dipole moment(dipole)	5.699
Total solvent accessible surface area (SASA)	490.386
Hydrophobic component of SASA (FOSA)	373.815
Hydrophilic component of SASA (FISA)	68.058
Pie component of the SASA (PISA)	48.513
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	844.721
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0384443
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0116235
Globularity descriptor (glob)	0.881257
Predicted polarizability in cubic angstroms (QPpolrz)	25.547
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.185
Predicted octanol/gas partition coefficient (QPlogPoct)	12.661
Predicted water/gas partition coefficient (QPlogPw)	7.889
Predicted octanol/water partition coefficient (QPlogPo/w)	1.305
Predicted aqueous solubility (QPlogS)	-1.415
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.959
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.411
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	558.996
Predicted brain/blood partition coefficient (QPlogBB)	0.137
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	291.882
Predicted skin permeability, log Kp (QPlogKp)	-4.281
PM3 calculated ionization potential (IP(ev))	9.392
PM3 calculated electron affinity (EA(eV))	0.007
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.305
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.758
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)	57.187
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1