Compound ID	CDAMM00068
Common name	L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid
IUPAC name	2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular formula	C₁₂H₁₂N₂O₂

Experimental data

Retention time	31.35
Adduct	[M+H]+
Actual mz	217.096
Theoretical mz	217.097
Error	3.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.87

Identifiers and class information

Inchi key	FSNCEEGOMTYXKY-UHFFFAOYNA-N
Smiles	C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0035665
KNApSAcK ID	C00026660
FooDB ID	FDB014381
DrugBank ID
ChEBI ID	CHEBI:91151
Pubchem Compound ID	98285
PlantCyc ID
UNPD ID	UNPD33054
Coconut ID	CNP0110814
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)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	216.239
Computed dipole moment(dipole)	8.45
Total solvent accessible surface area (SASA)	427.592
Hydrophobic component of SASA (FOSA)	102.619
Hydrophilic component of SASA (FISA)	141.501
Pie component of the SASA (PISA)	183.473
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	708.782
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.100742
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0141775
Globularity descriptor (glob)	0.899105
Predicted polarizability in cubic angstroms (QPpolrz)	23.322
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.871
Predicted octanol/gas partition coefficient (QPlogPoct)	15.159
Predicted water/gas partition coefficient (QPlogPw)	10.579
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.706
Predicted aqueous solubility (QPlogS)	-1.982
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.648
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.958
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	28.481
Predicted brain/blood partition coefficient (QPlogBB)	-0.265
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.867
Predicted skin permeability, log Kp (QPlogKp)	-5.448
PM3 calculated ionization potential (IP(ev))	8.311
PM3 calculated electron affinity (EA(eV))	0.105
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.404
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.846
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)	77.098
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)	0

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