Compound ID	CDAMM02280
Common name	2-Methylbutyl 3-hydroxy-2-methylidenebutanoate
IUPAC name	2-methylbutyl 3-hydroxy-2-methylidenebutanoate
Molecular formula	C₁₀H₁₈O₃

Experimental data

Retention time	8.02
Adduct	[M+H]+
Actual mz	187.133
Theoretical mz	187.133
Error	1.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0574

Identifiers and class information

Inchi key	BAAJXLRVWJHRQH-UHFFFAOYNA-N
Smiles	O=C(OCC(C)CC)C(=C)C(O)C
Superclass	Organic acids and derivatives
Class	Hydroxy acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0040204
KNApSAcK ID
FooDB ID	FDB019916
DrugBank ID
ChEBI ID
Pubchem Compound ID	101412557
PlantCyc ID
UNPD ID	UNPD20708
Coconut ID	CNP0276242
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	186.25
Computed dipole moment(dipole)	2.291
Total solvent accessible surface area (SASA)	501.956
Hydrophobic component of SASA (FOSA)	335.213
Hydrophilic component of SASA (FISA)	114.723
Pie component of the SASA (PISA)	52.02
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	802.778
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.7
Free energy of solvation of dipole (dip^2/V)	0.0065367
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.832203
Predicted polarizability in cubic angstroms (QPpolrz)	22.617
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.621
Predicted octanol/gas partition coefficient (QPlogPoct)	8.147
Predicted water/gas partition coefficient (QPlogPw)	3.397
Predicted octanol/water partition coefficient (QPlogPo/w)	2.484
Predicted aqueous solubility (QPlogS)	-3.339
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.776
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.495
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	809.054
Predicted brain/blood partition coefficient (QPlogBB)	-0.902
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	393.445
Predicted skin permeability, log Kp (QPlogKp)	-2.875
PM3 calculated ionization potential (IP(ev))	10.636
PM3 calculated electron affinity (EA(eV))	0.206
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.029
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.54
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)	54.147
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