Compound ID	CDAMM02008
Common name	R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl
IUPAC name	3-methyl-2-(3-methylbutanoyloxy)butanoic acid
Molecular formula	C₁₀H₁₈O₄

Experimental data

Retention time	0.65
Adduct	[M+H]+
Actual mz	203.127
Theoretical mz	203.128
Error	4.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8251

Identifiers and class information

Inchi key	SOJFCTIYHPWXGZ-UHFFFAOYNA-N
Smiles	O=C(O)C(OC(=O)CC(C)C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0031510
KNApSAcK ID
FooDB ID	FDB008101
DrugBank ID
ChEBI ID
Pubchem Compound ID	22922043
PlantCyc ID
UNPD ID	UNPD183890
Coconut ID	CNP0384862
LipidMAPS ID	LMFA07011009
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)	1
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)	-1
Molecular weight (mol_MW)	202.25
Computed dipole moment(dipole)	8.09
Total solvent accessible surface area (SASA)	463.659
Hydrophobic component of SASA (FOSA)	348.61
Hydrophilic component of SASA (FISA)	115.049
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	776.765
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0842535
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.008627
Globularity descriptor (glob)	0.881372
Predicted polarizability in cubic angstroms (QPpolrz)	21.722
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.497
Predicted octanol/gas partition coefficient (QPlogPoct)	11.139
Predicted water/gas partition coefficient (QPlogPw)	5.919
Predicted octanol/water partition coefficient (QPlogPo/w)	2.217
Predicted aqueous solubility (QPlogS)	-2.556
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.792
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.644
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	203.465
Predicted brain/blood partition coefficient (QPlogBB)	-0.725
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	112.55
Predicted skin permeability, log Kp (QPlogKp)	-3.16
PM3 calculated ionization potential (IP(ev))	10.833
PM3 calculated electron affinity (EA(eV))	-0.559
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.381
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.244
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)	78.699
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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names