Compound ID	CDAMM01077
Common name	alpha-Homomannojirimycin
IUPAC name	5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Molecular formula	C₇H₁₅NO₅

Experimental data

Retention time	0.3
Adduct	[2M+Na]+
Actual mz	409.174
Theoretical mz	409.179
Error	12.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5497

Identifiers and class information

Inchi key	CLVUFWXGNIFGNC-KIUGVBIANA-N
Smiles	OCC1(O)CC(N)C(O)C(O)C1O
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00036713
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13137289
PlantCyc ID
UNPD ID	UNPD130765
Coconut ID	CNP0235835
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	193.199
Computed dipole moment(dipole)	7.393
Total solvent accessible surface area (SASA)	366.613
Hydrophobic component of SASA (FOSA)	121.426
Hydrophilic component of SASA (FISA)	245.187
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	607.045
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	8.55
Free energy of solvation of dipole (dip^2/V)	0.0900293
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0617031
Globularity descriptor (glob)	0.945738
Predicted polarizability in cubic angstroms (QPpolrz)	13.645
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.605
Predicted octanol/gas partition coefficient (QPlogPoct)	20.266
Predicted water/gas partition coefficient (QPlogPw)	19.399
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.494
Predicted aqueous solubility (QPlogS)	0.315
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.436
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.136
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.687
Predicted brain/blood partition coefficient (QPlogBB)	-1.287
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.463
Predicted skin permeability, log Kp (QPlogKp)	-7.429
PM3 calculated ionization potential (IP(ev))	9.357
PM3 calculated electron affinity (EA(eV))	-2.09
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.821
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	18.491
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)	130.396
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
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SwissTargetPrediction and SEA
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA