Compound ID	CDAMM00086
Common name	2,3,4,6-tetramethoxyhexane-1,5-diol
IUPAC name	2,3,4,6-tetramethoxyhexane-1,5-diol
Molecular formula	C₁₀H₂₂O₆

Experimental data

Retention time	20.33
Adduct	[M+H]+
Actual mz	239.149
Theoretical mz	239.149
Error	1.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9036

Identifiers and class information

Inchi key	JRENDKNOMRUMBT-WGGBWDBONA-N
Smiles	COCC(C(C(C(CO)OC)OC)OC)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14205645
PlantCyc ID
UNPD ID	UNPD182023
Coconut ID	CNP0254857
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	238.28
Computed dipole moment(dipole)	4.567
Total solvent accessible surface area (SASA)	490.783
Hydrophobic component of SASA (FOSA)	415.211
Hydrophilic component of SASA (FISA)	75.573
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	847.851
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0246
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0293918
Globularity descriptor (glob)	0.882718
Predicted polarizability in cubic angstroms (QPpolrz)	20.714
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.162
Predicted octanol/gas partition coefficient (QPlogPoct)	14.391
Predicted water/gas partition coefficient (QPlogPw)	11.964
Predicted octanol/water partition coefficient (QPlogPo/w)	0.04
Predicted aqueous solubility (QPlogS)	-0.521
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.476
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.43
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1902.15
Predicted brain/blood partition coefficient (QPlogBB)	-0.746
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	991.244
Predicted skin permeability, log Kp (QPlogKp)	-1.856
PM3 calculated ionization potential (IP(ev))	10.279
PM3 calculated electron affinity (EA(eV))	-1.926
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.211
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.873
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)	67.824
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

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