Compound ID	CDAMM01009
Common name	5-Sulfoxymethylfurfural
IUPAC name	(5-formylfuran-2-yl)methyl hydrogen sulfate
Molecular formula	C₆H₆O₆S

Experimental data

Retention time	17.53
Adduct	[M+H]+
Actual mz	206.995
Theoretical mz	206.996
Error	5.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6032

Identifiers and class information

Inchi key	WVMJEBICTINBRO-UHFFFAOYSA-N
Smiles	O=CC=1OC(=CC1)COS(=O)(=O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0059752
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	154718
PlantCyc ID
UNPD ID
Coconut ID
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	206.17
Computed dipole moment(dipole)	4.659
Total solvent accessible surface area (SASA)	397.199
Hydrophobic component of SASA (FOSA)	59.06
Hydrophilic component of SASA (FISA)	236.375
Pie component of the SASA (PISA)	99.274
Weakly polar component of the SASA (WPSA)	2.49
Total solvent accesible volume (volume)	612.972
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0354154
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0163646
Globularity descriptor (glob)	0.878584
Predicted polarizability in cubic angstroms (QPpolrz)	16.115
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.326
Predicted octanol/gas partition coefficient (QPlogPoct)	10.608
Predicted water/gas partition coefficient (QPlogPw)	9.723
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.44
Predicted aqueous solubility (QPlogS)	-0.772
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.304
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.163
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.386
Predicted brain/blood partition coefficient (QPlogBB)	-1.773
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.628
Predicted skin permeability, log Kp (QPlogKp)	-5.046
PM3 calculated ionization potential (IP(ev))	9.575
PM3 calculated electron affinity (EA(eV))	0.837
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.19
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	45.095
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)	119.131
Number of nitrogen and oxygen atoms (#NandO)	6
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names