Compound ID	CDAMM00065
Common name	Eudesmic acid
IUPAC name	3,4,5-trimethoxybenzoic acid
Molecular formula	C₁₀H₁₂O₅

Experimental data

Retention time	5.87
Adduct	[M+H]+
Actual mz	213.076
Theoretical mz	213.076
Error	1.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4663

Identifiers and class information

Inchi key	SJSOFNCYXJUNBT-UHFFFAOYSA-N
Smiles	COC1=CC(=CC(=C1OC)OC)C(=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	HMDB0033839
KNApSAcK ID	C00029476
FooDB ID	FDB012013
DrugBank ID
ChEBI ID	CHEBI:58989
Pubchem Compound ID	8357
PlantCyc ID
UNPD ID	UNPD129444
Coconut ID	CNP0402059
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)	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)	212.202
Computed dipole moment(dipole)	4.659
Total solvent accessible surface area (SASA)	420.925
Hydrophobic component of SASA (FOSA)	267.798
Hydrophilic component of SASA (FISA)	105.698
Pie component of the SASA (PISA)	47.428
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	695.279
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0312134
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0100968
Globularity descriptor (glob)	0.901709
Predicted polarizability in cubic angstroms (QPpolrz)	19.556
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.089
Predicted octanol/gas partition coefficient (QPlogPoct)	9.889
Predicted water/gas partition coefficient (QPlogPw)	6.542
Predicted octanol/water partition coefficient (QPlogPo/w)	1.802
Predicted aqueous solubility (QPlogS)	-2.012
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.253
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.541
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	249.552
Predicted brain/blood partition coefficient (QPlogBB)	-0.544
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	140.343
Predicted skin permeability, log Kp (QPlogKp)	-2.916
PM3 calculated ionization potential (IP(ev))	9.549
PM3 calculated electron affinity (EA(eV))	0.705
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.578
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.402
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)	72.863
Number of nitrogen and oxygen atoms (#NandO)	5
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