Compound ID	CDAMM01354
Common name	2-Isopropylmalic acid
IUPAC name	2-hydroxy-2-propan-2-ylbutanedioic acid
Molecular formula	C₇H₁₂O₅

Experimental data

Retention time	4.09
Adduct	[M+H]+
Actual mz	177.077
Theoretical mz	177.075
Error	12.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8072

Identifiers and class information

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

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0000402
KNApSAcK ID	C00019690
FooDB ID	FDB011983
DrugBank ID
ChEBI ID	CHEBI:28107
Pubchem Compound ID	77
PlantCyc ID	3-CARBOXY-3-HYDROXY-
UNPD ID	UNPD29731
Coconut ID	CNP0231884
LipidMAPS ID	LMFA01170083
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	176.169
Computed dipole moment(dipole)	10.011
Total solvent accessible surface area (SASA)	364.081
Hydrophobic component of SASA (FOSA)	170.871
Hydrophilic component of SASA (FISA)	193.21
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	592.144
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.169251
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0145663
Globularity descriptor (glob)	0.936667
Predicted polarizability in cubic angstroms (QPpolrz)	14.333
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.856
Predicted octanol/gas partition coefficient (QPlogPoct)	11.521
Predicted water/gas partition coefficient (QPlogPw)	7.429
Predicted octanol/water partition coefficient (QPlogPo/w)	0.572
Predicted aqueous solubility (QPlogS)	-0.93
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.401
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.058
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9.352
Predicted brain/blood partition coefficient (QPlogBB)	-1.206
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.129
Predicted skin permeability, log Kp (QPlogKp)	-4.6
PM3 calculated ionization potential (IP(ev))	10.882
PM3 calculated electron affinity (EA(eV))	-0.589
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.938
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.669
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)	110.265
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P36544	CHRNA7	Neuronal acetylcholine receptor protein alpha-7 subunit	T34429	SwissTargetPrediction
Q96KS0	EIT6	HIF-prolyl hydroxylase 1	T53904	SwissTargetPrediction
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SwissTargetPrediction
O15054	KDM6B	Lysine-specific demethylase 6B	T56057	SwissTargetPrediction
P04035	HMGCR	HMG-CoA reductase	T53585	SwissTargetPrediction
Q86YT5	SLC13A5	Solute carrier family 13 member 5	T81547	SEA
P53396	ACLY	ATP-citrate synthase	T52189	SwissTargetPrediction and SEA
Q9GZT9	EGLN1	Egl nine homolog 1	T32880	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T34429	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P36544	CHRNA7
T34429	DI0370	Schizophrenia	[ICD-11: 6A20]	P36544	CHRNA7
T53904	DI0010	Acute disease anaemia	[ICD-11: 3A90]	Q96KS0	EIT6
T53585	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P04035	HMGCR
T53585	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P04035	HMGCR
T53585	DI0128	Dyslipidemia	[ICD-11: 5C80-5C81]	P04035	HMGCR
T53585	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P04035	HMGCR
T53585	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P04035	HMGCR
T53585	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P04035	HMGCR
T53585	DI0324	Pain	[ICD-11: MG30-MG3Z]	P04035	HMGCR
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY