Compound ID	CDAMM00775
Common name	D-Fructose 2,6-bisphosphate
IUPAC name	[3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
Molecular formula	C₆H₁₄O₁₂P₂

Experimental data

Retention time	0.46
Adduct	[M+H]+
Actual mz	341
Theoretical mz	341.003
Error	8.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4735

Identifiers and class information

Inchi key	YXWOAJXNVLXPMU-ZXXMMSQZSA-N
Smiles	O=P(O)(O)OCC1OC(OP(=O)(O)O)(CO)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0001047
KNApSAcK ID	C00007441
FooDB ID	FDB022390
DrugBank ID
ChEBI ID	CHEBI:28602
Pubchem Compound ID	483
PlantCyc ID	CPD-535
UNPD ID
Coconut ID	CNP0251455
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	4
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	340.117
Computed dipole moment(dipole)	11.133
Total solvent accessible surface area (SASA)	523.542
Hydrophobic component of SASA (FOSA)	90.099
Hydrophilic component of SASA (FISA)	426.067
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	7.376
Total solvent accesible volume (volume)	878.214
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.85
Free energy of solvation of dipole (dip^2/V)	0.141141
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.080099
Globularity descriptor (glob)	0.847124
Predicted polarizability in cubic angstroms (QPpolrz)	20.645
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.939
Predicted octanol/gas partition coefficient (QPlogPoct)	27.897
Predicted water/gas partition coefficient (QPlogPw)	26.876
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.098
Predicted aqueous solubility (QPlogS)	-0.951
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.568
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	3.224
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.015
Predicted brain/blood partition coefficient (QPlogBB)	-4.16
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.002
Predicted skin permeability, log Kp (QPlogKp)	-8.124
PM3 calculated ionization potential (IP(ev))	10.421
PM3 calculated electron affinity (EA(eV))	0.047
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-2.088
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)	210.653
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P41231	P2RY2	Purinergic receptor P2Y2	T93515	SEA
Q15077	P2RY6	Pyrimidinergic receptor P2Y6	T90782	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q13822	ENPP2	Autotaxin	T63512	SwissTargetPrediction
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SwissTargetPrediction
P11172	UMPS	Uridine 5'-monophosphate synthase	T15851	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SwissTargetPrediction
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
Q14643	ITPR1	Inositol 1,4,5-trisphosphate receptor type 1	T82624	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SwissTargetPrediction and 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
T63512	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q13822	ENPP2
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1
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