Compound ID	CDAMM02159
Common name	Calystegin A3
IUPAC name	8-azabicyclo[3.2.1]octane-1,2,3-triol
Molecular formula	C₇H₁₃NO₃

Experimental data

Retention time	7.33
Adduct	[M+H]+
Actual mz	160.098
Theoretical mz	160.097
Error	2.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0611

Identifiers and class information

Inchi key	XOCBOVUINUHZJA-UHFFFAOYNA-N
Smiles	OC1CC2NC(O)(CC2)C1O
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0038593
KNApSAcK ID	C00002282
FooDB ID	FDB017984
DrugBank ID
ChEBI ID	CHEBI:3336
Pubchem Compound ID	4486820
PlantCyc ID	CPD-8001
UNPD ID	UNPD83887
Coconut ID	CNP0322284
LipidMAPS ID
NANPDB ID	NANPDB_3818

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)	159.185
Computed dipole moment(dipole)	3.727
Total solvent accessible surface area (SASA)	340.755
Hydrophobic component of SASA (FOSA)	189.322
Hydrophilic component of SASA (FISA)	151.433
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	543.256
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.15
Free energy of solvation of dipole (dip^2/V)	0.0255625
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.030227
Globularity descriptor (glob)	0.944914
Predicted polarizability in cubic angstroms (QPpolrz)	13.661
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.589
Predicted octanol/gas partition coefficient (QPlogPoct)	12.849
Predicted water/gas partition coefficient (QPlogPw)	11.839
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.103
Predicted aqueous solubility (QPlogS)	0.315
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.194
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.15
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	90.524
Predicted brain/blood partition coefficient (QPlogBB)	-0.35
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	40.796
Predicted skin permeability, log Kp (QPlogKp)	-6.085
PM3 calculated ionization potential (IP(ev))	9.533
PM3 calculated electron affinity (EA(eV))	-2.283
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.738
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.512
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)	77.332
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
O00754	MAN2B1	Lysosomal alpha-mannosidase	T63156	SwissTargetPrediction
P04062	GBA	Beta-glucocerebrosidase	T84173	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
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1