Compound ID	CDAMM00066
Common name	3,4,6-trihydroxybenzene-1,2-dicarboxylic acid
IUPAC name	3,4,6-trihydroxyphthalic acid
Molecular formula	C₈H₆O₇

Experimental data

Retention time	9.76
Adduct	[M+H]+
Actual mz	215.02
Theoretical mz	215.019
Error	4.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.4707

Identifiers and class information

Inchi key	NPKWBKHQNIQRFS-UHFFFAOYSA-N
Smiles	C1=C(C(=C(C(=C1O)O)C(=O)O)C(=O)O)O
Superclass	Benzenoids
Class	Benzene and substituted derivatives

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
Pubchem Compound ID	22723517
PlantCyc ID
UNPD ID
Coconut ID	CNP0313172
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	214.131
Computed dipole moment(dipole)	6.646
Total solvent accessible surface area (SASA)	371.017
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	302.835
Pie component of the SASA (PISA)	68.182
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	593.834
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0743798
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0198406
Globularity descriptor (glob)	0.920904
Predicted polarizability in cubic angstroms (QPpolrz)	15.052
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.196
Predicted octanol/gas partition coefficient (QPlogPoct)	12.82
Predicted water/gas partition coefficient (QPlogPw)	10.613
Predicted octanol/water partition coefficient (QPlogPo/w)	0.095
Predicted aqueous solubility (QPlogS)	-0.987
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.234
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.478
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.854
Predicted brain/blood partition coefficient (QPlogBB)	-2.119
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.386
Predicted skin permeability, log Kp (QPlogKp)	-6.381
PM3 calculated ionization potential (IP(ev))	9.368
PM3 calculated electron affinity (EA(eV))	1.502
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.023
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	26.273
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)	151.896
Number of nitrogen and oxygen atoms (#NandO)	7
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