Compound ID	CDAMM02107
Common name	Homofureanol
IUPAC name	2-ethyl-4-hydroxy-5-methylfuran-3-one
Molecular formula	C₇H₁₀O₃

Experimental data

Retention time	0.46
Adduct	[2M+Na]+
Actual mz	307.116
Theoretical mz	307.115
Error	2.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2495

Identifiers and class information

Inchi key	GWCRPYGYVRXVLI-UHFFFAOYNA-N
Smiles	O=C1C(O)=C(OC1CC)C
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans

Plant source

Asparagus racemosus Willd.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033736
KNApSAcK ID
FooDB ID	FDB011860
DrugBank ID
ChEBI ID	CHEBI:137995
Pubchem Compound ID	33931
PlantCyc ID	CPD-10201
UNPD ID	UNPD155134
Coconut ID	CNP0248221
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	142.154
Computed dipole moment(dipole)	2.699
Total solvent accessible surface area (SASA)	356.18
Hydrophobic component of SASA (FOSA)	243.606
Hydrophilic component of SASA (FISA)	100.141
Pie component of the SASA (PISA)	12.434
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	548.625
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0132757
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0098265
Globularity descriptor (glob)	0.909939
Predicted polarizability in cubic angstroms (QPpolrz)	14.637
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.323
Predicted octanol/gas partition coefficient (QPlogPoct)	7.503
Predicted water/gas partition coefficient (QPlogPw)	5.813
Predicted octanol/water partition coefficient (QPlogPo/w)	0.955
Predicted aqueous solubility (QPlogS)	-1.389
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.101
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.049
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1112.42
Predicted brain/blood partition coefficient (QPlogBB)	-0.363
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	555.084
Predicted skin permeability, log Kp (QPlogKp)	-3.129
PM3 calculated ionization potential (IP(ev))	9.199
PM3 calculated electron affinity (EA(eV))	0.41
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.569
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.059
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)	59.419
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names