Compound ID	CDAMM01986
Common name	D-Cymarose
IUPAC name	4-methoxy-6-methyloxane-2,5-diol
Molecular formula	C₇H₁₄O₄

Experimental data

Retention time	0.58
Adduct	[2M+H]+
Actual mz	325.183
Theoretical mz	325.185
Error	6.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7743

Identifiers and class information

Inchi key	DBDJCJKVEBFXHG-SKROHLSZNA-N
Smiles	OC1OC(C)C(O)C(OC)C1
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00001114
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	4479098
PlantCyc ID
UNPD ID	UNPD154788
Coconut ID	CNP0112845
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	162.185
Computed dipole moment(dipole)	4.976
Total solvent accessible surface area (SASA)	359.847
Hydrophobic component of SASA (FOSA)	277.387
Hydrophilic component of SASA (FISA)	82.46
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	573.602
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.8
Free energy of solvation of dipole (dip^2/V)	0.0431602
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0267243
Globularity descriptor (glob)	0.927801
Predicted polarizability in cubic angstroms (QPpolrz)	14.875
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.79
Predicted octanol/gas partition coefficient (QPlogPoct)	11.126
Predicted water/gas partition coefficient (QPlogPw)	10.111
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.259
Predicted aqueous solubility (QPlogS)	-0.856
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.442
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.7
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1636.57
Predicted brain/blood partition coefficient (QPlogBB)	-0.256
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	842.533
Predicted skin permeability, log Kp (QPlogKp)	-2.751
PM3 calculated ionization potential (IP(ev))	10.504
PM3 calculated electron affinity (EA(eV))	-2.111
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.873
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.951
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)	58.118
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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