Compound ID	CDAMM00005
Common name	3-ethylidenepyrrolidin-2-one
IUPAC name	3-ethylidenepyrrolidin-2-one
Molecular formula	C₆H₉NO

Experimental data

Retention time	12.96
Adduct	[M+H]+
Actual mz	112.075
Theoretical mz	112.076
Error	3.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6895

Identifiers and class information

Inchi key	BUDPEUONKOXMQX-GORDUTHDSA-N
Smiles	CC=C1CCNC1=O
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines

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	53701396
PlantCyc ID
UNPD ID	UNPD11979
Coconut ID	CNP0182504
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	111.143
Computed dipole moment(dipole)	4.845
Total solvent accessible surface area (SASA)	314.644
Hydrophobic component of SASA (FOSA)	211.791
Hydrophilic component of SASA (FISA)	87.368
Pie component of the SASA (PISA)	15.485
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	469.937
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0499514
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079455
Globularity descriptor (glob)	0.929049
Predicted polarizability in cubic angstroms (QPpolrz)	12.159
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.583
Predicted octanol/gas partition coefficient (QPlogPoct)	6.61
Predicted water/gas partition coefficient (QPlogPw)	4.882
Predicted octanol/water partition coefficient (QPlogPo/w)	0.698
Predicted aqueous solubility (QPlogS)	-1.09
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.79
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.754
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1470.25
Predicted brain/blood partition coefficient (QPlogBB)	-0.172
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	750.38
Predicted skin permeability, log Kp (QPlogKp)	-2.979
PM3 calculated ionization potential (IP(ev))	9.44
PM3 calculated electron affinity (EA(eV))	-0.132
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.569
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.721
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)	43.875
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names