Compound ID	CDAMM00365
Common name	Glucohirsutin
IUPAC name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfinyl-N-sulfooxynonanimidothioate
Molecular formula	C₁₆H₃₁NO₁₀S₃

Experimental data

Retention time	45.556
Adduct	[M+H]+
Actual mz	494.123
Theoretical mz	494.118
Error	10.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.62

Identifiers and class information

Inchi key	GPMDJOOLATZDQL-YXBJVNSWNA-N
Smiles	O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Plumbago zeylanica Linn.

External sources

HMDB ID
KNApSAcK ID	C00007355
FooDB ID	FDB001610
DrugBank ID
ChEBI ID	CHEBI:80998
Pubchem Compound ID	44237258
PlantCyc ID	CPDQT-299
UNPD ID	UNPD74920
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	20
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	493.602
Computed dipole moment(dipole)	9.249
Total solvent accessible surface area (SASA)	817.01
Hydrophobic component of SASA (FOSA)	398.629
Hydrophilic component of SASA (FISA)	357.519
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	60.863
Total solvent accesible volume (volume)	1452.42
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	18
Free energy of solvation of dipole (dip^2/V)	0.0589014
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.049264
Globularity descriptor (glob)	0.759158
Predicted polarizability in cubic angstroms (QPpolrz)	39.13
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.068
Predicted octanol/gas partition coefficient (QPlogPoct)	30.967
Predicted water/gas partition coefficient (QPlogPw)	27.279
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.036
Predicted aqueous solubility (QPlogS)	-0.9
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.213
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.622
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.041
Predicted brain/blood partition coefficient (QPlogBB)	-4.628
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.793
Predicted skin permeability, log Kp (QPlogKp)	-6.188
PM3 calculated ionization potential (IP(ev))	9.253
PM3 calculated electron affinity (EA(eV))	0.834
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.778
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)	205.164
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