Compound ID	CDAMM00677
Common name	2-(6\'-Methylthio)hexylmalic acid
IUPAC name	2-hydroxy-2-(6-methylsulfanylhexyl)butanedioic acid
Molecular formula	C₁₁H₂₀O₅S

Experimental data

Retention time	0.49
Adduct	[M+H]+
Actual mz	265.11
Theoretical mz	265.11
Error	1.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.2017

Identifiers and class information

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

Plant source

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00007653
FooDB ID	FDB030313
DrugBank ID
ChEBI ID	CHEBI:80972
Pubchem Compound ID	44237241
PlantCyc ID	CPDQT-34
UNPD ID
Coconut ID	CNP0359755
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	264.336
Computed dipole moment(dipole)	6.511
Total solvent accessible surface area (SASA)	540.774
Hydrophobic component of SASA (FOSA)	296.526
Hydrophilic component of SASA (FISA)	200.95
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	43.297
Total solvent accesible volume (volume)	912.933
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0464426
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0111145
Globularity descriptor (glob)	0.841606
Predicted polarizability in cubic angstroms (QPpolrz)	23.318
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.796
Predicted octanol/gas partition coefficient (QPlogPoct)	13.12
Predicted water/gas partition coefficient (QPlogPw)	7.091
Predicted octanol/water partition coefficient (QPlogPo/w)	2.88
Predicted aqueous solubility (QPlogS)	-2.945
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.861
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.48
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.898
Predicted brain/blood partition coefficient (QPlogBB)	-1.885
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.376
Predicted skin permeability, log Kp (QPlogKp)	-4.167
PM3 calculated ionization potential (IP(ev))	8.886
PM3 calculated electron affinity (EA(eV))	-0.323
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.545
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.874
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)	112.351
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q86YT5	SLC13A5	Solute carrier family 13 member 5	T81547	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
P53396	ACLY	ATP-citrate synthase	T52189	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1