Compound ID	CDAMM02692
Common name	2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene
IUPAC name	2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene
Molecular formula	C₁₂H₁₂O₂S

Experimental data

Retention time	13.57
Adduct	[M+H]+
Actual mz	221.061
Theoretical mz	221.063
Error	8.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8539

Identifiers and class information

Inchi key	LLZQYUSTIRVCPF-MDZDMXLPNA-N
Smiles	O1C(C=CC12OCCC2)=CC=3SC=CC3
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034857
KNApSAcK ID
FooDB ID	FDB013427
DrugBank ID
ChEBI ID
Pubchem Compound ID	71340238
PlantCyc ID
UNPD ID	UNPD113488
Coconut ID	CNP0248169
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	220.286
Computed dipole moment(dipole)	3.484
Total solvent accessible surface area (SASA)	443.913
Hydrophobic component of SASA (FOSA)	185.111
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	209.955
Weakly polar component of the SASA (WPSA)	48.847
Total solvent accesible volume (volume)	727.605
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0166809
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.881316
Predicted polarizability in cubic angstroms (QPpolrz)	23.686
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.781
Predicted octanol/gas partition coefficient (QPlogPoct)	8.201
Predicted water/gas partition coefficient (QPlogPw)	3.269
Predicted octanol/water partition coefficient (QPlogPo/w)	3.775
Predicted aqueous solubility (QPlogS)	-4.101
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.101
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.454
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.123
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.588
PM3 calculated ionization potential (IP(ev))	8.499
PM3 calculated electron affinity (EA(eV))	0.83
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.244
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	17.17
Number of nitrogen and oxygen atoms (#NandO)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names