Compound ID	CDAMM02367
Common name	4-[2,2\'-Bithiophen-5-yl]-3-butyn-1-ol
IUPAC name	4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-1-ol
Molecular formula	C₁₂H₁₀OS₂

Experimental data

Retention time	7.48
Adduct	[M+H]+
Actual mz	235.025
Theoretical mz	235.024
Error	3.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1692

Identifiers and class information

Inchi key	ASKPCVROMAYWEF-UHFFFAOYSA-N
Smiles	OCCC#CC=1SC(=CC1)C=2SC=CC2
Superclass	Organoheterocyclic compounds
Class	Bi- and oligothiophenes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0034453
KNApSAcK ID
FooDB ID	FDB012862
DrugBank ID
ChEBI ID	CHEBI:16887
Pubchem Compound ID	440357
PlantCyc ID
UNPD ID	UNPD1425
Coconut ID	CNP0269277
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	234.33
Computed dipole moment(dipole)	2.013
Total solvent accessible surface area (SASA)	498.868
Hydrophobic component of SASA (FOSA)	109.914
Hydrophilic component of SASA (FISA)	56.608
Pie component of the SASA (PISA)	252.771
Weakly polar component of the SASA (WPSA)	79.575
Total solvent accesible volume (volume)	795.525
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0050949
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0034077
Globularity descriptor (glob)	0.832304
Predicted polarizability in cubic angstroms (QPpolrz)	25.528
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.338
Predicted octanol/gas partition coefficient (QPlogPoct)	10.559
Predicted water/gas partition coefficient (QPlogPw)	5.309
Predicted octanol/water partition coefficient (QPlogPo/w)	3.712
Predicted aqueous solubility (QPlogS)	-4.396
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.832
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.451
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2878
Predicted brain/blood partition coefficient (QPlogBB)	-0.027
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4231.4
Predicted skin permeability, log Kp (QPlogKp)	-1.288
PM3 calculated ionization potential (IP(ev))	8.701
PM3 calculated electron affinity (EA(eV))	1.275
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.266
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)	23.134
Number of nitrogen and oxygen atoms (#NandO)	1
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
P27487	DPP4	Dipeptidyl peptidase IV	T31391	SwissTargetPrediction
Q9UBS0	RPS6KB2	Ribosomal protein S6 kinase beta-2	T42760	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31391	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P27487	DPP4
T31391	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P27487	DPP4
T42760	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q9UBS0	RPS6KB2