Compound ID	CDAMM00977
Common name	N-Methyl-1-deoxynojirimycin
IUPAC name	2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
Molecular formula	C₇H₁₅NO₄

Experimental data

Retention time	0.43
Adduct	[M+K]+
Actual mz	216.062
Theoretical mz	216.063
Error	3.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6872

Identifiers and class information

Inchi key	AAKDPDFZMNYDLR-UHFFFAOYNA-N
Smiles	OCC1N(C)CC(O)C(O)C1O
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0035360
KNApSAcK ID	C00045360
FooDB ID	FDB014032
DrugBank ID
ChEBI ID
Pubchem Compound ID	4381
PlantCyc ID
UNPD ID	UNPD154796
Coconut ID	CNP0207108
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	177.2
Computed dipole moment(dipole)	2.599
Total solvent accessible surface area (SASA)	365.031
Hydrophobic component of SASA (FOSA)	203.399
Hydrophilic component of SASA (FISA)	161.632
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	606.461
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.8
Free energy of solvation of dipole (dip^2/V)	0.0111412
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0482151
Globularity descriptor (glob)	0.949229
Predicted polarizability in cubic angstroms (QPpolrz)	14.906
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.364
Predicted octanol/gas partition coefficient (QPlogPoct)	15.057
Predicted water/gas partition coefficient (QPlogPw)	15.12
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.74
Predicted aqueous solubility (QPlogS)	0.293
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.645
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.08
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	72.451
Predicted brain/blood partition coefficient (QPlogBB)	-0.535
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	32.068
Predicted skin permeability, log Kp (QPlogKp)	-6.081
PM3 calculated ionization potential (IP(ev))	9.358
PM3 calculated electron affinity (EA(eV))	-1.894
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.835
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	50.046
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)	90.052
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
P11940	PABPC1	Polyadenylate-binding protein 1	T58679	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 and SEA
Q16739	UGCG	Ceramide glucosyltransferase	T14908	SwissTargetPrediction and SEA
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SwissTargetPrediction and SEA
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction and SEA
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
T58679	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11940	PABPC1
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
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1