Compound ID	CDAMM02510
Common name	Phosphoribosylformylglycineamidine
IUPAC name	[5-[(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular formula	C₈H₁₆N₃O₈P

Experimental data

Retention time	3.98
Adduct	[M+H]+
Actual mz	314.079
Theoretical mz	314.075
Error	10.58
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8397

Identifiers and class information

Inchi key	PMCOGCVKOAOZQM-XVFCMESISA-N
Smiles	O=CNCC(=N)NC1OC(COP(=O)(O)O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000999
KNApSAcK ID
FooDB ID	FDB022360
DrugBank ID
ChEBI ID	CHEBI:18413
Pubchem Compound ID	154
PlantCyc ID	5-PHOSPHORIBOSYL-N-F
UNPD ID
Coconut ID	CNP0083578
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	1
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	313.203
Computed dipole moment(dipole)	15.703
Total solvent accessible surface area (SASA)	551.717
Hydrophobic component of SASA (FOSA)	169.642
Hydrophilic component of SASA (FISA)	377.877
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	4.198
Total solvent accesible volume (volume)	912.797
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	14.1
Free energy of solvation of dipole (dip^2/V)	0.270153
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0676164
Globularity descriptor (glob)	0.824831
Predicted polarizability in cubic angstroms (QPpolrz)	23.313
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.845
Predicted octanol/gas partition coefficient (QPlogPoct)	29.402
Predicted water/gas partition coefficient (QPlogPw)	27.367
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.91
Predicted aqueous solubility (QPlogS)	-0.555
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.065
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.623
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.1
Predicted brain/blood partition coefficient (QPlogBB)	-3.792
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.069
Predicted skin permeability, log Kp (QPlogKp)	-9.49
PM3 calculated ionization potential (IP(ev))	8.791
PM3 calculated electron affinity (EA(eV))	-0.113
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.975
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)	27.487
Van der Waals surface area (PSA)	211.64
Number of nitrogen and oxygen atoms (#NandO)	11
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
O43570	CA12	Carbonic anhydrase XII	T16987	SwissTargetPrediction
Q16790	CA9	Carbonic anhydrase IX	T64567	SwissTargetPrediction
P04818	TYMS	Thymidylate synthase (by homology)	T98397	SwissTargetPrediction
P00915	CA1	Carbonic anhydrase I	T13201	SwissTargetPrediction
P00918	CA2	Carbonic anhydrase II	T20401	SwissTargetPrediction
P09467	FBP1	Fructose-1,6-bisphosphatase	T83391	SwissTargetPrediction
P12931	SRC	Tyrosine-protein kinase SRC	T85943	SwissTargetPrediction
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SwissTargetPrediction
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
P11172	UMPS	Uridine 5'-monophosphate synthase	T15851	SwissTargetPrediction and SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	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
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T98397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04818	TYMS
T98397	DI0395	Stomach cancer	[ICD-11: 2B72]	P04818	TYMS
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T83391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P09467	FBP1
T85943	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P12931	SRC
T85943	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P12931	SRC
T85943	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P12931	SRC
T85943	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P12931	SRC
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
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
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R