Compound ID	CDAMM02398
Common name	Slaframine
IUPAC name	(6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl) acetate
Molecular formula	C₁₀H₁₈N₂O₂

Experimental data

Retention time	8.54
Adduct	[M+Na]+
Actual mz	221.127
Theoretical mz	221.126
Error	3.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9765

Identifiers and class information

Inchi key	YYIUHLPAZILPSG-XDTORHTBNA-N
Smiles	O=C(OC1CCN2CC(N)CCC21)C
Superclass	Organoheterocyclic compounds
Class	Indolizidines

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00002073
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9173
Pubchem Compound ID	9794202
PlantCyc ID
UNPD ID	UNPD106877
Coconut ID	CNP0134637
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	2
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)	198.264
Computed dipole moment(dipole)	4.233
Total solvent accessible surface area (SASA)	441.813
Hydrophobic component of SASA (FOSA)	344.118
Hydrophilic component of SASA (FISA)	97.694
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	732.727
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0244503
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0160047
Globularity descriptor (glob)	0.889655
Predicted polarizability in cubic angstroms (QPpolrz)	21.886
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.214
Predicted octanol/gas partition coefficient (QPlogPoct)	12.398
Predicted water/gas partition coefficient (QPlogPw)	8.86
Predicted octanol/water partition coefficient (QPlogPo/w)	0.02
Predicted aqueous solubility (QPlogS)	-0.004
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.648
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.77
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	72.99
Predicted brain/blood partition coefficient (QPlogBB)	0.417
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	35.763
Predicted skin permeability, log Kp (QPlogKp)	-7.253
PM3 calculated ionization potential (IP(ev))	8.806
PM3 calculated electron affinity (EA(eV))	-1.131
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.353
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.414
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)	66.077
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
P11229	CHRM1	Muscarinic acetylcholine receptor M1	T28893	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T28893	DI0001	Abdominal pelvic pain	[ICD-11: MD81]	P11229	CHRM1
T28893	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11229	CHRM1
T28893	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P11229	CHRM1
T28893	DI0129	Dystonic disorder	[ICD-11: 8A02]	P11229	CHRM1
T28893	DI0154	Functional bladder disorder	[ICD-11: GC50]	P11229	CHRM1
T28893	DI0157	Gastric ulcer	[ICD-11: DA60]	P11229	CHRM1
T28893	DI0166	Glaucoma	[ICD-11: 9C61]	P11229	CHRM1
T28893	DI0186	Hyperhidrosis	[ICD-11: EE00]	P11229	CHRM1
T28893	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P11229	CHRM1
T28893	DI0331	Parkinsonism	[ICD-11: 8A00]	P11229	CHRM1
T28893	DI0333	Peptic ulcer	[ICD-11: DA61]	P11229	CHRM1
T28893	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P11229	CHRM1