Compound ID	CDAMM02130
Common name	Hydroxydihydrobovolide
IUPAC name	5-hydroxy-3,4-dimethyl-5-pentylfuran-2-one
Molecular formula	C₁₁H₁₈O₃

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	199.134
Theoretical mz	199.133
Error	1.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7035

Identifiers and class information

Inchi key	VJZWZDQDXPADSE-UHFFFAOYNA-N
Smiles	O=C1OC(O)(C(=C1C)C)CCCCC
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00044813
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	328789
PlantCyc ID
UNPD ID	UNPD160044
Coconut ID	CNP0290722
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)	0
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)	0
Molecular weight (mol_MW)	198.261
Computed dipole moment(dipole)	7.408
Total solvent accessible surface area (SASA)	469.904
Hydrophobic component of SASA (FOSA)	369.124
Hydrophilic component of SASA (FISA)	95.164
Pie component of the SASA (PISA)	5.617
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	770.872
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0711926
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079803
Globularity descriptor (glob)	0.865254
Predicted polarizability in cubic angstroms (QPpolrz)	21.539
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.232
Predicted octanol/gas partition coefficient (QPlogPoct)	10.628
Predicted water/gas partition coefficient (QPlogPw)	5.591
Predicted octanol/water partition coefficient (QPlogPo/w)	1.9
Predicted aqueous solubility (QPlogS)	-2.741
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.037
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.739
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1240.12
Predicted brain/blood partition coefficient (QPlogBB)	-0.585
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	624.272
Predicted skin permeability, log Kp (QPlogKp)	-2.774
PM3 calculated ionization potential (IP(ev))	10.47
PM3 calculated electron affinity (EA(eV))	0.556
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.198
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.438
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)	59.706
Number of nitrogen and oxygen atoms (#NandO)	3
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
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names