Compound ID	CDAMM00017
Common name	L-Isoleucine
IUPAC name	(2S,3S)-2-amino-3-methylpentanoic acid
Molecular formula	C₆H₁₃NO₂

Experimental data

Retention time	11.59
Adduct	[M+H]+
Actual mz	132.101
Theoretical mz	132.102
Error	5.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	9.1265

Identifiers and class information

Inchi key	AGPKZVBTJJNPAG-WHFBIAKZSA-N
Smiles	CCC(C)C(C(=O)O)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.

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0000172
KNApSAcK ID	C00001374
FooDB ID	FDB012123
DrugBank ID	DB00167
ChEBI ID	CHEBI:17191
Pubchem Compound ID	6306
PlantCyc ID	ILE
UNPD ID	UNPD149021
Coconut ID	CNP0337843
LipidMAPS ID	LMFA01100047
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	131.174
Computed dipole moment(dipole)	6.97
Total solvent accessible surface area (SASA)	338.911
Hydrophobic component of SASA (FOSA)	202.463
Hydrophilic component of SASA (FISA)	136.448
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	532.834
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0911774
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0153319
Globularity descriptor (glob)	0.937866
Predicted polarizability in cubic angstroms (QPpolrz)	12.602
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.068
Predicted octanol/gas partition coefficient (QPlogPoct)	10.642
Predicted water/gas partition coefficient (QPlogPw)	7.929
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.524
Predicted aqueous solubility (QPlogS)	-0.713
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.227
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.456
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	31.803
Predicted brain/blood partition coefficient (QPlogBB)	-0.313
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.75
Predicted skin permeability, log Kp (QPlogKp)	-5.713
PM3 calculated ionization potential (IP(ev))	10.288
PM3 calculated electron affinity (EA(eV))	-1.038
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.858
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	44.912
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)	71.266
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
P27487	DPP4	Dipeptidyl peptidase IV	T31391	SEA
P08473	MME	Neprilysin	T05409	SEA
P43005	SLC1A1	Excitatory amino acid transporter 3	T31721	SEA
P39086	GRIK1	Glutamate receptor ionotropic kainate 1	T73495	SEA
Q13002	GRIK2	Glutamate receptor ionotropic kainate 2	T58178	SEA
O15303	GRM6	Metabotropic glutamate receptor 6	T55956	SEA
Q16478	GRIK5	Glutamate receptor ionotropic kainate 5	T87930	SEA
Q13003	GRIK3	Glutamate receptor ionotropic kainate 3	T68876	SEA
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
P04439	HLA-A	HLA class I histocompatibility antigen A-3	T08985	SEA
Q9BYF1	ACE2	Angiotensin-converting enzyme 2	T27889	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
Q9Y3Q0	NAALAD2	NAALADase II	T70036	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q6V1X1	DPP8	Dipeptidyl peptidase VIII	T15855	SEA
Q86TI2	DPP9	Dipeptidyl peptidase IX	T66252	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31391	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P27487	DPP4
T31391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P27487	DPP4
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T73495	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P39086	GRIK1
T73495	DI0396	Substance abuse	[ICD-11: 6C40]	P39086	GRIK1
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP
T27889	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q9BYF1	ACE2
T27889	DI0217	Intrathoracic organs injury	[ICD-11: NB32]	Q9BYF1	ACE2
T27889	DI0356	Pulmonary hypertension	[ICD-11: BB01]	Q9BYF1	ACE2
T15855	DI0300	Neutropenia	[ICD-11: 4B00]	Q6V1X1	DPP8
T66252	DI0300	Neutropenia	[ICD-11: 4B00]	Q86TI2	DPP9