Compound ID	CDAMM02347
Common name	Marindinin
IUPAC name	4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
Molecular formula	C₁₄H₁₆O₃

Experimental data

Retention time	14.98
Adduct	[M+H]+
Actual mz	233.117
Theoretical mz	233.117
Error	3.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0622

Identifiers and class information

Inchi key	VOOYTQRREPYRIW-UHFFFAOYNA-N
Smiles	O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2
Superclass	Phenylpropanoids and polyketides
Class	Kavalactones

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0029504
KNApSAcK ID	C00029583
FooDB ID	FDB000639
DrugBank ID
ChEBI ID
Pubchem Compound ID	98356
PlantCyc ID
UNPD ID	UNPD119573
Coconut ID	CNP0244570
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	232.279
Computed dipole moment(dipole)	6.015
Total solvent accessible surface area (SASA)	503.098
Hydrophobic component of SASA (FOSA)	210.302
Hydrophilic component of SASA (FISA)	69.112
Pie component of the SASA (PISA)	223.684
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	834.464
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0433549
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.852022
Predicted polarizability in cubic angstroms (QPpolrz)	26.809
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.936
Predicted octanol/gas partition coefficient (QPlogPoct)	10.868
Predicted water/gas partition coefficient (QPlogPw)	5.733
Predicted octanol/water partition coefficient (QPlogPo/w)	2.696
Predicted aqueous solubility (QPlogS)	-3.136
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.856
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.993
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2190.31
Predicted brain/blood partition coefficient (QPlogBB)	-0.312
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1154.51
Predicted skin permeability, log Kp (QPlogKp)	-1.621
PM3 calculated ionization potential (IP(ev))	9.607
PM3 calculated electron affinity (EA(eV))	0.26
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.133
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)	47.826
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
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SEA
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P48039	MTNR1A	Melatonin receptor 1A	T97613	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T99524	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q96RJ0	TAAR1
T99524	DI0149	Focal/segmental autonomic disorder	[ICD-11: 8D8A]	Q96RJ0	TAAR1
T99524	DI0290	Narcolepsy	[ICD-11: 7A20]	Q96RJ0	TAAR1
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T97613	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P48039	MTNR1A
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B