Compound ID	CDAMM00668
Common name	Glucohesperalin
IUPAC name	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methylsulfinyl-N-sulfooxyheptanimidothioate
Molecular formula	C₁₄H₂₇NO₁₀S₃

Experimental data

Retention time	7.31
Adduct	[M+2H]2+
Actual mz	233.548
Theoretical mz	233.547
Error	2.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6508

Identifiers and class information

Inchi key	OOGAQHVYHLPICD-XNTDXEJSNA-N
Smiles	O=S(C)CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0038410
KNApSAcK ID	C00007348
FooDB ID	FDB017764
DrugBank ID
ChEBI ID
Pubchem Compound ID	74960764
PlantCyc ID	CPDQT-288
UNPD ID	UNPD130325
Coconut ID	CNP0223735
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	18
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	465.548
Computed dipole moment(dipole)	11.515
Total solvent accessible surface area (SASA)	675.273
Hydrophobic component of SASA (FOSA)	292.976
Hydrophilic component of SASA (FISA)	343.905
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	38.392
Total solvent accesible volume (volume)	1265.06
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	18
Free energy of solvation of dipole (dip^2/V)	0.104806
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0596044
Globularity descriptor (glob)	0.837707
Predicted polarizability in cubic angstroms (QPpolrz)	32.916
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.789
Predicted octanol/gas partition coefficient (QPlogPoct)	29.608
Predicted water/gas partition coefficient (QPlogPw)	27.279
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.791
Predicted aqueous solubility (QPlogS)	0.524
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.738
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.351
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.055
Predicted brain/blood partition coefficient (QPlogBB)	-3.694
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.824
Predicted skin permeability, log Kp (QPlogKp)	-6.129
PM3 calculated ionization potential (IP(ev))	8.936
PM3 calculated electron affinity (EA(eV))	0.814
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.788
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)	204.3
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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