Compound ID	CDAMM00239
Common name	N-({3,4-dihydroxy-1-[(2-methoxyethoxy)methyl]cyclopentyl}methyl)-1,2-oxazole-5-carboxamide
IUPAC name	N-[[3,4-dihydroxy-1-(2-methoxyethoxymethyl)cyclopentyl]methyl]-1,2-oxazole-5-carboxamide
Molecular formula	C₁₄H₂₂N₂O₆

Experimental data

Retention time	49.35
Adduct	[M+H]+
Actual mz	315.155
Theoretical mz	315.155
Error	0.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7547

Identifiers and class information

Inchi key	XNSYGDYPBZVWJL-UHFFFAOYSA-N
Smiles	COCCOCC1(CC(C(C1)O)O)CNC(=O)C2=CC=NO2
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162807995
PlantCyc ID
UNPD ID
Coconut ID	CNP0048299
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	314.338
Computed dipole moment(dipole)	3.303
Total solvent accessible surface area (SASA)	600.502
Hydrophobic component of SASA (FOSA)	302.938
Hydrophilic component of SASA (FISA)	196.825
Pie component of the SASA (PISA)	100.739
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1032.36
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.8
Free energy of solvation of dipole (dip^2/V)	0.0105662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0311508
Globularity descriptor (glob)	0.822629
Predicted polarizability in cubic angstroms (QPpolrz)	29.702
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.536
Predicted octanol/gas partition coefficient (QPlogPoct)	19.776
Predicted water/gas partition coefficient (QPlogPw)	16.014
Predicted octanol/water partition coefficient (QPlogPo/w)	0.009
Predicted aqueous solubility (QPlogS)	-2.223
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.857
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.882
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	134.712
Predicted brain/blood partition coefficient (QPlogBB)	-1.978
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	56.668
Predicted skin permeability, log Kp (QPlogKp)	-3.832
PM3 calculated ionization potential (IP(ev))	10.146
PM3 calculated electron affinity (EA(eV))	1.074
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.902
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.108
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)	124.825
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P55085	F2RL1	Proteinase-activated receptor 2	T62841	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T62841	DI0087	Chronic pain	[ICD-11: MG30]	P55085	F2RL1