Compound ID	CDAMM02516
Common name	N-Acetyl-glucosamine 1-phosphate
IUPAC name	[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
Molecular formula	C₈H₁₆NO₉P

Experimental data

Retention time	4.57
Adduct	[M+H]+
Actual mz	302.062
Theoretical mz	302.063
Error	3.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9103

Identifiers and class information

Inchi key	FZLJPEPAYPUMMR-RTRLPJTCSA-N
Smiles	O=C(NC1C(O)C(O)C(OC1OP(=O)(O)O)CO)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0001367
KNApSAcK ID
FooDB ID	FDB022581
DrugBank ID
ChEBI ID	CHEBI:16446
Pubchem Compound ID	900
PlantCyc ID	N-ACETYL-D-GLUCOSAMI
UNPD ID	UNPD171719
Coconut ID	CNP0160713
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)	2
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	301.189
Computed dipole moment(dipole)	9.091
Total solvent accessible surface area (SASA)	507.395
Hydrophobic component of SASA (FOSA)	194.564
Hydrophilic component of SASA (FISA)	308.52
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.31
Total solvent accesible volume (volume)	851.087
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.3
Free energy of solvation of dipole (dip^2/V)	0.0971164
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0690344
Globularity descriptor (glob)	0.855989
Predicted polarizability in cubic angstroms (QPpolrz)	22.128
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.629
Predicted octanol/gas partition coefficient (QPlogPoct)	25.079
Predicted water/gas partition coefficient (QPlogPw)	26.232
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.567
Predicted aqueous solubility (QPlogS)	-0.359
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.151
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.127
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.426
Predicted brain/blood partition coefficient (QPlogBB)	-2.776
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.356
Predicted skin permeability, log Kp (QPlogKp)	-6.341
PM3 calculated ionization potential (IP(ev))	9.793
PM3 calculated electron affinity (EA(eV))	0.34
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.877
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	31.141
Van der Waals surface area (PSA)	176.869
Number of nitrogen and oxygen atoms (#NandO)	10
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
P04818	TYMS	Thymidylate synthase (by homology)	T98397	SwissTargetPrediction
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	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
P52789	HK2	Hexokinase type II	T96685	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
Q14643	ITPR1	Inositol 1,4,5-trisphosphate receptor type 1	T82624	SEA
Q14643	ITPR1	Inositol 1,4,5-trisphosphate receptor type 1	T82624	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04818	TYMS
T98397	DI0395	Stomach cancer	[ICD-11: 2B72]	P04818	TYMS
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
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
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T82624	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q14643	ITPR1
T82624	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q14643	ITPR1
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R