Compound ID	CDAMM02432
Common name	Asparenyol
IUPAC name	4-[5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol
Molecular formula	C₁₈H₁₆O₃

Experimental data

Retention time	11.35
Adduct	[M+H]+
Actual mz	281.116
Theoretical mz	281.117
Error	2.76
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5591

Identifiers and class information

Inchi key	MYCBDFJVVJREPO-RQOWECAXSA-N
Smiles	OC1=CC=C(C#CC=CCOC2=CC=C(OC)C=C2)C=C1
Superclass	Benzenoids
Class	Phenol ethers

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0041304
KNApSAcK ID
FooDB ID	FDB021223
DrugBank ID
ChEBI ID
Pubchem Compound ID	54097411
PlantCyc ID
UNPD ID	UNPD16990
Coconut ID	CNP0213943
LipidMAPS ID
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)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	280.323
Computed dipole moment(dipole)	2.485
Total solvent accessible surface area (SASA)	610.919
Hydrophobic component of SASA (FOSA)	174.328
Hydrophilic component of SASA (FISA)	54.597
Pie component of the SASA (PISA)	381.994
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1006.97
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0061314
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.003683
Globularity descriptor (glob)	0.795288
Predicted polarizability in cubic angstroms (QPpolrz)	33.298
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.777
Predicted octanol/gas partition coefficient (QPlogPoct)	13.195
Predicted water/gas partition coefficient (QPlogPw)	6.296
Predicted octanol/water partition coefficient (QPlogPo/w)	4.785
Predicted aqueous solubility (QPlogS)	-4.929
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.693
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.666
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3007.14
Predicted brain/blood partition coefficient (QPlogBB)	-0.434
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1626.22
Predicted skin permeability, log Kp (QPlogKp)	-0.508
PM3 calculated ionization potential (IP(ev))	8.742
PM3 calculated electron affinity (EA(eV))	0.116
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.617
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)	37.283
Number of nitrogen and oxygen atoms (#NandO)	3
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
O14842	FFAR1	Free fatty acid receptor 1	T25608	SEA
Q15120	PDK3	Pyruvate dehydrogenase kinase isoform 3	T99029	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25608	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	O14842	FFAR1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM