Compound ID	CDAMM00058
Common name	Alanyl-Leucine
IUPAC name	(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid
Molecular formula	C₉H₁₈N₂O₃

Experimental data

Retention time	18.84
Adduct	[M+H]+
Actual mz	203.139
Theoretical mz	203.139
Error	2.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.9963

Identifiers and class information

Inchi key	RDIKFPRVLJLMER-UHFFFAOYNA-N
Smiles	CC(C)CC(C(=O)O)NC(=O)C(C)N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0028691
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:73770
Pubchem Compound ID	96801
PlantCyc ID	CPD-13398
UNPD ID
Coconut ID	CNP0079790
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	202.253
Computed dipole moment(dipole)	6.292
Total solvent accessible surface area (SASA)	461.38
Hydrophobic component of SASA (FOSA)	287.619
Hydrophilic component of SASA (FISA)	173.762
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	757.45
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.052263
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0185599
Globularity descriptor (glob)	0.870981
Predicted polarizability in cubic angstroms (QPpolrz)	20.307
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.156
Predicted octanol/gas partition coefficient (QPlogPoct)	14.109
Predicted water/gas partition coefficient (QPlogPw)	11.884
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.941
Predicted aqueous solubility (QPlogS)	-0.706
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.155
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.164
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9.112
Predicted brain/blood partition coefficient (QPlogBB)	-0.927
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.943
Predicted skin permeability, log Kp (QPlogKp)	-6.208
PM3 calculated ionization potential (IP(ev))	9.829
PM3 calculated electron affinity (EA(eV))	-0.394
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.987
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	32.753
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	23.743
Van der Waals surface area (PSA)	108.124
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names