Compound ID	CDAMM00018
Common name	THTC
IUPAC name	thiolane-2-carboxylic acid
Molecular formula	C₅H₈O₂S

Experimental data

Retention time	8.97
Adduct	[M+H]+
Actual mz	133.031
Theoretical mz	133.032
Error	7.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0461

Identifiers and class information

Inchi key	MZOYMQRKTJRHGJ-UHFFFAOYNA-N
Smiles	C1CC(SC1)C(=O)O
Superclass	Organoheterocyclic compounds
Class	Thiolanes

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:9384
Pubchem Compound ID	443066
PlantCyc ID
UNPD ID
Coconut ID	CNP0033094
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
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)	132.177
Computed dipole moment(dipole)	5.699
Total solvent accessible surface area (SASA)	308.559
Hydrophobic component of SASA (FOSA)	168.715
Hydrophilic component of SASA (FISA)	98.974
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	40.871
Total solvent accesible volume (volume)	469.299
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0692184
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0081022
Globularity descriptor (glob)	0.946512
Predicted polarizability in cubic angstroms (QPpolrz)	11.985
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.04
Predicted octanol/gas partition coefficient (QPlogPoct)	7.078
Predicted water/gas partition coefficient (QPlogPw)	4.856
Predicted octanol/water partition coefficient (QPlogPo/w)	1.185
Predicted aqueous solubility (QPlogS)	-1.179
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.019
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.59
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	289.021
Predicted brain/blood partition coefficient (QPlogBB)	-0.133
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	275.427
Predicted skin permeability, log Kp (QPlogKp)	-3.248
PM3 calculated ionization potential (IP(ev))	9.592
PM3 calculated electron affinity (EA(eV))	0.291
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.725
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.932
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)	49.624
Number of nitrogen and oxygen atoms (#NandO)	2
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
P12955	PEPD	Xaa-Pro dipeptidase	T94823	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names