Compound ID	CDAMM02934
Common name	Calystegine C1
IUPAC name	8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Molecular formula	C₇H₁₃NO₅

Experimental data

Retention time	17.91
Adduct	[M+H]+
Actual mz	192.085
Theoretical mz	192.086
Error	5.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.036

Identifiers and class information

Inchi key	GGOJRYWHKVYFQK-UHFFFAOYNA-N
Smiles	OC1CC2(O)NC1C(O)C(O)C2O
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

Clitoria ternatea L.

External sources

HMDB ID	HMDB0031346
KNApSAcK ID	C00036868
FooDB ID	FDB003410
DrugBank ID
ChEBI ID
Pubchem Compound ID	3851514
PlantCyc ID
UNPD ID	UNPD117749
Coconut ID	CNP0201102
LipidMAPS ID
NANPDB ID	NANPDB_3835

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	191.183
Computed dipole moment(dipole)	4.341
Total solvent accessible surface area (SASA)	360.198
Hydrophobic component of SASA (FOSA)	127.675
Hydrophilic component of SASA (FISA)	232.523
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	580.993
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	8.55
Free energy of solvation of dipole (dip^2/V)	0.0324416
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0581434
Globularity descriptor (glob)	0.934841
Predicted polarizability in cubic angstroms (QPpolrz)	13.887
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.906
Predicted octanol/gas partition coefficient (QPlogPoct)	18.086
Predicted water/gas partition coefficient (QPlogPw)	18.274
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.435
Predicted aqueous solubility (QPlogS)	0.065
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.403
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.312
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.409
Predicted brain/blood partition coefficient (QPlogBB)	-1.113
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.018
Predicted skin permeability, log Kp (QPlogKp)	-7.387
PM3 calculated ionization potential (IP(ev))	9.481
PM3 calculated electron affinity (EA(eV))	-2.11
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.781
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	20.99
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)	121.962
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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