Compound ID	CDAMM02382
Common name	Calystegine B2
IUPAC name	8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Molecular formula	C₇H₁₃NO₄

Experimental data

Retention time	8.02
Adduct	[2M+Na]+
Actual mz	373.158
Theoretical mz	373.157
Error	1.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.665

Identifiers and class information

Inchi key	FXFBVZOJVHCEDO-UHFFFAOYNA-N
Smiles	OC1C(O)C2NC(O)(CC2)C1O
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038594
KNApSAcK ID	C00002283
FooDB ID	FDB017985
DrugBank ID	DB04658
ChEBI ID	CHEBI:3337
Pubchem Compound ID	3693124
PlantCyc ID
UNPD ID	UNPD131680
Coconut ID	CNP0250716
LipidMAPS ID
NANPDB ID	NANPDB_3820

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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	175.184
Computed dipole moment(dipole)	4.653
Total solvent accessible surface area (SASA)	349.628
Hydrophobic component of SASA (FOSA)	163.567
Hydrophilic component of SASA (FISA)	186.061
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	561.907
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	6.85
Free energy of solvation of dipole (dip^2/V)	0.0385301
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0438097
Globularity descriptor (glob)	0.941894
Predicted polarizability in cubic angstroms (QPpolrz)	13.765
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.225
Predicted octanol/gas partition coefficient (QPlogPoct)	15.57
Predicted water/gas partition coefficient (QPlogPw)	15.014
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.746
Predicted aqueous solubility (QPlogS)	0.244
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.291
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.198
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	42.499
Predicted brain/blood partition coefficient (QPlogBB)	-0.677
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.017
Predicted skin permeability, log Kp (QPlogKp)	-6.627
PM3 calculated ionization potential (IP(ev))	9.481
PM3 calculated electron affinity (EA(eV))	-2.185
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.777
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.868
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)	100.849
Number of nitrogen and oxygen atoms (#NandO)	5
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
O00754	MAN2B1	Lysosomal alpha-mannosidase	T63156	SwissTargetPrediction
P06280	GLA	Alpha-galactosidase A	T61339	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
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction
P06737	PYGL	Liver glycogen phosphorylase	T19184	SwissTargetPrediction
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63156	DI0242	Lysosomal disease	[ICD-11: 5C56]	O00754	MAN2B1
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
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
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1