Compound ID	CDAMM01361
Common name	Glucosamine 6-phosphate
IUPAC name	(5-amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate
Molecular formula	C₆H₁₄NO₈P

Experimental data

Retention time	7.77
Adduct	[M+H]+
Actual mz	260.051
Theoretical mz	260.053
Error	9.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9637

Identifiers and class information

Inchi key	XHMJOUIAFHJHBW-UKFBFLRUSA-N
Smiles	O=P(O)(O)OCC1OC(O)C(N)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0001254
KNApSAcK ID	C00019580
FooDB ID	FDB022515
DrugBank ID	DB02657
ChEBI ID	CHEBI:15873
Pubchem Compound ID	609
PlantCyc ID	D-GALACTOSAMINE-6-PH
UNPD ID
Coconut ID	CNP0340664
LipidMAPS ID
NANPDB ID

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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	259.152
Computed dipole moment(dipole)	6.372
Total solvent accessible surface area (SASA)	442.048
Hydrophobic component of SASA (FOSA)	109.939
Hydrophilic component of SASA (FISA)	328.994
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	3.116
Total solvent accesible volume (volume)	722.174
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	12.8
Free energy of solvation of dipole (dip^2/V)	0.0562146
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0766107
Globularity descriptor (glob)	0.880622
Predicted polarizability in cubic angstroms (QPpolrz)	16.968
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.827
Predicted octanol/gas partition coefficient (QPlogPoct)	23.498
Predicted water/gas partition coefficient (QPlogPw)	23.897
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.563
Predicted aqueous solubility (QPlogS)	-0.732
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.608
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.575
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.12
Predicted brain/blood partition coefficient (QPlogBB)	-2.401
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.053
Predicted skin permeability, log Kp (QPlogKp)	-8.781
PM3 calculated ionization potential (IP(ev))	9.255
PM3 calculated electron affinity (EA(eV))	0.254
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.384
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)	0
Van der Waals surface area (PSA)	165.347
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P47900	P2RY1	Purinergic receptor P2Y1	T67818	SEA
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SEA
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SEA
P63000	RAC1	Ras-related C3 botulinum toxin substrate 1	T88752	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P11172	UMPS	Uridine 5'-monophosphate synthase	T15851	SEA
O94759	TRPM2	Transient receptor potential cation channel subfamily M member 2	T78205	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
Q05823	RNASEL	RNase L	T25200	SEA
P51575	P2RX1	P2X purinoceptor 1	T69091	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
Q99571	P2RX4	P2X purinoceptor 4	T60330	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q13304	GPR17	Uracil nucleotide/cysteinyl leukotriene receptor	T33902	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
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T93515	DI0436	Visual system disease	[ICD-11: 9E1Z]	P41231	P2RY2
T90782	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15077	P2RY6
T88752	DI0025	Alzheimer disease	[ICD-11: 8A20]	P63000	RAC1
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