Compound ID	CDAMM00052
Common name	N-(3-(S)-Hydroxybutyryl)homoserine lactone
IUPAC name	(3S)-3-hydroxy-N-(2-oxooxolan-3-yl)butanamide
Molecular formula	C₈H₁₃NO₄

Experimental data

Retention time	12.22
Adduct	[M+H]+
Actual mz	188.091
Theoretical mz	188.092
Error	4.94
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.075

Identifiers and class information

Inchi key	FIXDIFPJOFIIEC-ZBHICJROSA-N
Smiles	CC(CC(=O)NC1CCOC1=O)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and 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	CHEBI:29637
Pubchem Compound ID	443435
PlantCyc ID
UNPD ID
Coconut ID	CNP0252256
LipidMAPS ID	LMFA08030005
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)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	187.195
Computed dipole moment(dipole)	10.081
Total solvent accessible surface area (SASA)	409.198
Hydrophobic component of SASA (FOSA)	268.447
Hydrophilic component of SASA (FISA)	140.751
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	659.357
Number of hydrogen bond donors (donorHB)	0.25
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.154129
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0066594
Globularity descriptor (glob)	0.895321
Predicted polarizability in cubic angstroms (QPpolrz)	17.665
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.405
Predicted octanol/gas partition coefficient (QPlogPoct)	10.547
Predicted water/gas partition coefficient (QPlogPw)	8.595
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.437
Predicted aqueous solubility (QPlogS)	-0.101
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.291
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.851
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	273.651
Predicted brain/blood partition coefficient (QPlogBB)	-0.848
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	212.866
Predicted skin permeability, log Kp (QPlogKp)	-3.729
PM3 calculated ionization potential (IP(ev))	9.853
PM3 calculated electron affinity (EA(eV))	-0.616
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.175
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	68.01
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	28.136
Van der Waals surface area (PSA)	98.449
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
P46663	BDKRB1	Bradykinin B1 receptor	T58589	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T58589	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P46663	BDKRB1
T58589	DI0365	Retinopathy	[ICD-11: 9B71]	P46663	BDKRB1
T58589	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P46663	BDKRB1