Compound ID	CDAMM01408
Common name	Isopropylmaleate
IUPAC name	2-propan-2-ylbut-2-enedioic acid
Molecular formula	C₇H₁₀O₄

Experimental data

Retention time	7.21
Adduct	[M+H]+
Actual mz	159.067
Theoretical mz	159.065
Error	8.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3977

Identifiers and class information

Inchi key	NJMGRJLQRLFQQX-HYXAFXHYSA-N
Smiles	O=C(O)C=C(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.

External sources

HMDB ID	HMDB0012241
KNApSAcK ID
FooDB ID	FDB028883
DrugBank ID
ChEBI ID	CHEBI:17275
Pubchem Compound ID	230410
PlantCyc ID	CPD-9451
UNPD ID
Coconut ID	CNP0194846
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	158.154
Computed dipole moment(dipole)	0.502
Total solvent accessible surface area (SASA)	365.316
Hydrophobic component of SASA (FOSA)	163.871
Hydrophilic component of SASA (FISA)	196.65
Pie component of the SASA (PISA)	4.795
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	575.278
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0004381
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0154848
Globularity descriptor (glob)	0.91569
Predicted polarizability in cubic angstroms (QPpolrz)	14.346
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.524
Predicted octanol/gas partition coefficient (QPlogPoct)	9.362
Predicted water/gas partition coefficient (QPlogPw)	7.955
Predicted octanol/water partition coefficient (QPlogPo/w)	0.863
Predicted aqueous solubility (QPlogS)	-1.139
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.042
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.696
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.675
Predicted brain/blood partition coefficient (QPlogBB)	-1.241
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.729
Predicted skin permeability, log Kp (QPlogKp)	-4.743
PM3 calculated ionization potential (IP(ev))	11.163
PM3 calculated electron affinity (EA(eV))	1.161
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.972
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.793
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)	98.46
Number of nitrogen and oxygen atoms (#NandO)	4
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names