Compound ID	CDAMM00090
Common name	(+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
IUPAC name	3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
Molecular formula	C₁₄H₁₆O₄

Experimental data

Retention time	47.69
Adduct	[M+H]+
Actual mz	249.113
Theoretical mz	249.112
Error	2.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8935

Identifiers and class information

Inchi key	VJCNEDVMYQCMBK-UHFFFAOYNA-N
Smiles	COC1=CC(=O)OC(C1O)CCC2=CC=CC=C2
Superclass	Phenylpropanoids and polyketides
Class	Kavalactones

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0029575
KNApSAcK ID
FooDB ID	FDB000731
DrugBank ID
ChEBI ID
Pubchem Compound ID	575067
PlantCyc ID
UNPD ID	UNPD113265
Coconut ID	CNP0283392
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	248.278
Computed dipole moment(dipole)	6.883
Total solvent accessible surface area (SASA)	502.114
Hydrophobic component of SASA (FOSA)	163.997
Hydrophilic component of SASA (FISA)	104.077
Pie component of the SASA (PISA)	234.039
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	848.298
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0558533
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0108541
Globularity descriptor (glob)	0.863102
Predicted polarizability in cubic angstroms (QPpolrz)	26.819
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.68
Predicted octanol/gas partition coefficient (QPlogPoct)	13.606
Predicted water/gas partition coefficient (QPlogPw)	8.957
Predicted octanol/water partition coefficient (QPlogPo/w)	1.911
Predicted aqueous solubility (QPlogS)	-2.748
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.74
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.863
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1020.79
Predicted brain/blood partition coefficient (QPlogBB)	-0.669
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	505.836
Predicted skin permeability, log Kp (QPlogKp)	-2.133
PM3 calculated ionization potential (IP(ev))	9.583
PM3 calculated electron affinity (EA(eV))	0.68
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.304
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.987
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)	68.086
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2