Compound ID	CDAMM02325
Common name	Swainsonine
IUPAC name	1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
Molecular formula	C₈H₁₅NO₃

Experimental data

Retention time	9.59
Adduct	[M+H]+
Actual mz	174.113
Theoretical mz	174.112
Error	4.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.475

Identifiers and class information

Inchi key	FXUAIOOAOAVCGD-WLGYTPMDNA-N
Smiles	OC1CN2CCCC(O)C2C1O
Superclass	Organoheterocyclic compounds
Class	Indolizidines

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00002075
FooDB ID
DrugBank ID	DB02034
ChEBI ID	CHEBI:9367
Pubchem Compound ID	5363
PlantCyc ID
UNPD ID	UNPD32151
Coconut ID	CNP0197004
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	173.211
Computed dipole moment(dipole)	2.815
Total solvent accessible surface area (SASA)	373.608
Hydrophobic component of SASA (FOSA)	241.299
Hydrophilic component of SASA (FISA)	132.309
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	613.376
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.1
Free energy of solvation of dipole (dip^2/V)	0.0129149
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0329157
Globularity descriptor (glob)	0.934474
Predicted polarizability in cubic angstroms (QPpolrz)	16.467
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.852
Predicted octanol/gas partition coefficient (QPlogPoct)	13.15
Predicted water/gas partition coefficient (QPlogPw)	12.244
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.043
Predicted aqueous solubility (QPlogS)	0.043
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.445
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.318
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	137.44
Predicted brain/blood partition coefficient (QPlogBB)	-0.229
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	64.067
Predicted skin permeability, log Kp (QPlogKp)	-5.733
PM3 calculated ionization potential (IP(ev))	9.307
PM3 calculated electron affinity (EA(eV))	-2.12
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.754
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.105
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)	71.721
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
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SwissTargetPrediction
P11940	PABPC1	Polyadenylate-binding protein 1	T58679	SwissTargetPrediction
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SwissTargetPrediction
O00754	MAN2B1	Lysosomal alpha-mannosidase	T63156	SwissTargetPrediction and SEA
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SwissTargetPrediction
P04054	PLA2G1B	Phospholipase A2 group 1B	T31479	SwissTargetPrediction
P48449	LSS	Lanosterol synthase	T56175	SwissTargetPrediction
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SwissTargetPrediction
Q16739	UGCG	Ceramide glucosyltransferase	T14908	SwissTargetPrediction
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SwissTargetPrediction
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SwissTargetPrediction
P0DMV8	HSPA1A	Heat shock 70 kDa protein 1	T49639	SwissTargetPrediction
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction
P06737	PYGL	Liver glycogen phosphorylase	T19184	SwissTargetPrediction
Q96JM7	L3MBTL3	Lethal(3)malignant brain tumor-like protein 3	T33931	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T58679	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11940	PABPC1
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T63156	DI0242	Lysosomal disease	[ICD-11: 5C56]	O00754	MAN2B1
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T31479	DI0230	Leishmaniasis	[ICD-11: 1F54]	P04054	PLA2G1B
T31479	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P04054	PLA2G1B
T31479	DI0367	Rosacea	[ICD-11: ED90]	P04054	PLA2G1B
T31479	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P04054	PLA2G1B
T56175	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P48449	LSS
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T14908	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q16739	UGCG
T14908	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	Q16739	UGCG
T92777	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O43451	MGAM
T92777	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	O43451	MGAM
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T49639	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P0DMV8	HSPA1A
T49639	DI0180	Herpes simplex infection	[ICD-11: 1F00]	P0DMV8	HSPA1A
T49639	DI0231	Leukaemia	[ICD-11: 2A60-2B33]	P0DMV8	HSPA1A
T49639	DI0244	Malignant digestive organ neoplasm	[ICD-11: 2C11]	P0DMV8	HSPA1A
T49639	DI0260	Metastatic malignant neoplasm	[ICD-11: 2D50-2E09]	P0DMV8	HSPA1A
T49639	DI0298	Neuropathy	[ICD-11: 8C0Z]	P0DMV8	HSPA1A
T49639	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMV8	HSPA1A
T49639	DI0395	Stomach cancer	[ICD-11: 2B72]	P0DMV8	HSPA1A
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA