Compound ID	CDAMM00970
Common name	Dihydrolipoamide
IUPAC name	6,8-bis(sulfanyl)octanamide
Molecular formula	C₈H₁₇NOS₂

Experimental data

Retention time	13.96
Adduct	[M+H]+
Actual mz	208.081
Theoretical mz	208.082
Error	5.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4815

Identifiers and class information

Inchi key	VLYUGYAKYZETRF-UHFFFAOYNA-N
Smiles	N=C(O)CCCCC(S)CCS
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000985
KNApSAcK ID
FooDB ID	FDB022352
DrugBank ID	DB08120
ChEBI ID	CHEBI:17694
Pubchem Compound ID	663
PlantCyc ID	DIHYDROLIPOAMIDE
UNPD ID
Coconut ID	CNP0083595
LipidMAPS ID	LMFA08010014
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)	0
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	207.348
Computed dipole moment(dipole)	5.846
Total solvent accessible surface area (SASA)	464.256
Hydrophobic component of SASA (FOSA)	213.695
Hydrophilic component of SASA (FISA)	114.641
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	135.92
Total solvent accesible volume (volume)	749.817
Number of hydrogen bond donors (donorHB)	3.6
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0455785
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0143041
Globularity descriptor (glob)	0.85976
Predicted polarizability in cubic angstroms (QPpolrz)	18.075
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.625
Predicted octanol/gas partition coefficient (QPlogPoct)	13.32
Predicted water/gas partition coefficient (QPlogPw)	11.181
Predicted octanol/water partition coefficient (QPlogPo/w)	1.137
Predicted aqueous solubility (QPlogS)	-1.049
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.256
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.427
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	406.86
Predicted brain/blood partition coefficient (QPlogBB)	-0.679
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2189.27
Predicted skin permeability, log Kp (QPlogKp)	-2.768
PM3 calculated ionization potential (IP(ev))	9.224
PM3 calculated electron affinity (EA(eV))	-0.227
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.89
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.306
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	37.602
Van der Waals surface area (PSA)	54.451
Number of nitrogen and oxygen atoms (#NandO)	2
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
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1