Compound ID	CDAMM01364
Common name	N-Acetylgalactosamine
IUPAC name	N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular formula	C₈H₁₅NO₆

Experimental data

Retention time	7.97
Adduct	[M+K]+
Actual mz	260.052
Theoretical mz	260.053
Error	5.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7844

Identifiers and class information

Inchi key	OVRNDRQMDRJTHS-RSFXFOPENA-N
Smiles	O=C(NC1C(O)OC(CO)C(O)C1O)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0000212
KNApSAcK ID
FooDB ID	FDB008032
DrugBank ID	DB03109
ChEBI ID	CHEBI:28009
Pubchem Compound ID	899
PlantCyc ID	CPD-12557
UNPD ID	UNPD174250
Coconut ID	CNP0246160
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	221.21
Computed dipole moment(dipole)	7.218
Total solvent accessible surface area (SASA)	431.868
Hydrophobic component of SASA (FOSA)	213.21
Hydrophilic component of SASA (FISA)	218.658
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	703.907
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	11
Free energy of solvation of dipole (dip^2/V)	0.0740226
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0569543
Globularity descriptor (glob)	0.886115
Predicted polarizability in cubic angstroms (QPpolrz)	18.164
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.424
Predicted octanol/gas partition coefficient (QPlogPoct)	19.829
Predicted water/gas partition coefficient (QPlogPw)	21.462
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.582
Predicted aqueous solubility (QPlogS)	-0.285
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.238
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.364
Predicted brain/blood partition coefficient (QPlogBB)	-1.655
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	33.85
Predicted skin permeability, log Kp (QPlogKp)	-4.973
PM3 calculated ionization potential (IP(ev))	9.85
PM3 calculated electron affinity (EA(eV))	-0.98
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.311
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.651
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	32.184
Van der Waals surface area (PSA)	132.699
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
O60502	OGA	Bifunctional protein NCOAT	T19567	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P06865	HEXA	Beta-hexosaminidase subunit alpha	T63196	SEA
P07686	HEXB	Beta-N-acetyl-D-hexosaminidase-A/B	T63197	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T19567	DI0025	Alzheimer disease	[ICD-11: 8A20]	O60502	OGA
T19567	DI0331	Parkinsonism	[ICD-11: 8A00]	O60502	OGA
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T63196	DI0242	Lysosomal disease	[ICD-11: 5C56]	P06865	HEXA
T63197	DI0242	Lysosomal disease	[ICD-11: 5C56]	P07686	HEXB