Compound ID	CDAMM00968
Common name	5-Methylthioribose 1-phosphate
IUPAC name	[3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
Molecular formula	C₆H₁₃O₇PS

Experimental data

Retention time	10.34
Adduct	[M+H]+
Actual mz	261.016
Theoretical mz	261.019
Error	14.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9497

Identifiers and class information

Inchi key	JTFITTQBRJDSTL-WATOWXBHSA-N
Smiles	O=P(O)(O)OC1OC(CSC)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000963
KNApSAcK ID
FooDB ID	FDB022341
DrugBank ID
ChEBI ID	CHEBI:27859
Pubchem Compound ID	465
PlantCyc ID	CPD-444
UNPD ID
Coconut ID	CNP0098317
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	260.198
Computed dipole moment(dipole)	4.948
Total solvent accessible surface area (SASA)	442.16
Hydrophobic component of SASA (FOSA)	164.891
Hydrophilic component of SASA (FISA)	235.869
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	41.4
Total solvent accesible volume (volume)	734.947
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.6
Free energy of solvation of dipole (dip^2/V)	0.0333165
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0479464
Globularity descriptor (glob)	0.89075
Predicted polarizability in cubic angstroms (QPpolrz)	18.122
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.965
Predicted octanol/gas partition coefficient (QPlogPoct)	17.827
Predicted water/gas partition coefficient (QPlogPw)	16.937
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.588
Predicted aqueous solubility (QPlogS)	-1.11
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.898
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.315
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.684
Predicted brain/blood partition coefficient (QPlogBB)	-1.799
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.159
Predicted skin permeability, log Kp (QPlogKp)	-5.098
PM3 calculated ionization potential (IP(ev))	8.708
PM3 calculated electron affinity (EA(eV))	-0.165
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.405
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.638
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)	123.954
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
Q05823	RNASEL	RNase L	T25200	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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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