Compound ID	CDAMM00059
Common name	L-Tryptophan
IUPAC name	(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Molecular formula	C₁₁H₁₂N₂O₂

Experimental data

Retention time	23.64
Adduct	[M+H]+
Actual mz	205.097
Theoretical mz	205.097
Error	2.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0048

Identifiers and class information

Inchi key	QIVBCDIJIAJPQS-VIFPVBQESA-N
Smiles	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

External sources

HMDB ID	HMDB0000929
KNApSAcK ID	C00001396
FooDB ID	FDB002250
DrugBank ID	DB00150
ChEBI ID	CHEBI:16296
Pubchem Compound ID	6305
PlantCyc ID	D-TRYPTOPHAN
UNPD ID	UNPD149555
Coconut ID	CNP0167976
LipidMAPS ID
NANPDB ID	NANPDB_3851

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)	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)	204.228
Computed dipole moment(dipole)	6.694
Total solvent accessible surface area (SASA)	418.019
Hydrophobic component of SASA (FOSA)	46.158
Hydrophilic component of SASA (FISA)	167.453
Pie component of the SASA (PISA)	204.408
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	686.921
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0652393
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0143534
Globularity descriptor (glob)	0.900687
Predicted polarizability in cubic angstroms (QPpolrz)	20.72
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.218
Predicted octanol/gas partition coefficient (QPlogPoct)	15.008
Predicted water/gas partition coefficient (QPlogPw)	11.186
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.06
Predicted aqueous solubility (QPlogS)	-1.18
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.406
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.032
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	16.16
Predicted brain/blood partition coefficient (QPlogBB)	-0.655
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.058
Predicted skin permeability, log Kp (QPlogKp)	-5.564
PM3 calculated ionization potential (IP(ev))	8.101
PM3 calculated electron affinity (EA(eV))	-0.248
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.638
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	42.368
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)	87.245
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