Compound ID	CDAMM02377
Common name	1-Phenyl-2,4-pentadiyn-1-one
IUPAC name	1-phenylpenta-2,4-diyn-1-one
Molecular formula	C₁₁H₆O

Experimental data

Retention time	10.43
Adduct	[M+H]+
Actual mz	155.049
Theoretical mz	155.049
Error	0.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.655

Identifiers and class information

Inchi key	ZKQQJUBGJLUJNT-UHFFFAOYSA-N
Smiles	O=C(C#CC#C)C=1C=CC=CC1
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032945
KNApSAcK ID
FooDB ID	FDB010930
DrugBank ID
ChEBI ID
Pubchem Compound ID	592950
PlantCyc ID
UNPD ID	UNPD136305
Coconut ID	CNP0203539
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	154.168
Computed dipole moment(dipole)	4.307
Total solvent accessible surface area (SASA)	398.601
Hydrophobic component of SASA (FOSA)	36.322
Hydrophilic component of SASA (FISA)	58.701
Pie component of the SASA (PISA)	303.578
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	610.549
Number of hydrogen bond donors (donorHB)	0.5
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.03038
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0035479
Globularity descriptor (glob)	0.873186
Predicted polarizability in cubic angstroms (QPpolrz)	19.895
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.31
Predicted octanol/gas partition coefficient (QPlogPoct)	8.232
Predicted water/gas partition coefficient (QPlogPw)	5.404
Predicted octanol/water partition coefficient (QPlogPo/w)	2.211
Predicted aqueous solubility (QPlogS)	-2.668
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.901
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.032
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2749.39
Predicted brain/blood partition coefficient (QPlogBB)	-0.07
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1476.09
Predicted skin permeability, log Kp (QPlogKp)	-1.34
PM3 calculated ionization potential (IP(ev))	10.141
PM3 calculated electron affinity (EA(eV))	0.774
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.168
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)	30.873
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
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
Q9Y4C1	KDM3A	Lysine-specific demethylase 3A	T25362	SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SwissTargetPrediction
Q9NPC2	KCNK9	Potassium channel subfamily K member 9	T57613	SEA
Q03405	PLAUR	Urokinase plasminogen activator surface receptor	T74363	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
O43175	PHGDH	Phosphoglycerate dehydrogenase	T15139	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL
T74363	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q03405	PLAUR
T74363	DI0404	Thrombocytosis	[ICD-11: 3B63]	Q03405	PLAUR
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6