Compound ID	CDAMM00073
Common name	4-hydroxy-3-methyl-5-(2-phenylethyl)-2,5-dihydrofuran-2-one
IUPAC name	3-hydroxy-4-methyl-2-(2-phenylethyl)-2H-furan-5-one
Molecular formula	C₁₃H₁₄O₃

Experimental data

Retention time	41.34
Adduct	[M+H]+
Actual mz	219.102
Theoretical mz	219.102
Error	1.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8868

Identifiers and class information

Inchi key	HVEBVQQBKOIZHU-UHFFFAOYSA-N
Smiles	CC1=C(C(OC1=O)CCC2=CC=CC=C2)O
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162858078
PlantCyc ID
UNPD ID
Coconut ID	CNP0121014
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	218.252
Computed dipole moment(dipole)	5.861
Total solvent accessible surface area (SASA)	472.483
Hydrophobic component of SASA (FOSA)	162.804
Hydrophilic component of SASA (FISA)	104.905
Pie component of the SASA (PISA)	204.774
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	778.718
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0441117
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079368
Globularity descriptor (glob)	0.866362
Predicted polarizability in cubic angstroms (QPpolrz)	24.397
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.792
Predicted octanol/gas partition coefficient (QPlogPoct)	11.666
Predicted water/gas partition coefficient (QPlogPw)	7.239
Predicted octanol/water partition coefficient (QPlogPo/w)	2.115
Predicted aqueous solubility (QPlogS)	-2.948
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.779
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.671
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1002.51
Predicted brain/blood partition coefficient (QPlogBB)	-0.609
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	496.054
Predicted skin permeability, log Kp (QPlogKp)	-2.347
PM3 calculated ionization potential (IP(ev))	9.662
PM3 calculated electron affinity (EA(eV))	0.244
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.135
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.044
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)	61.743
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA
P15144	ANPEP	Aminopeptidase N	T67272	SEA
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
Q14832	GRM3	Metabotropic glutamate receptor 3	T02719	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P14920	DAO	D-amino-acid oxidase	T33124	SEA
P62942	FKBP1A	FK506-binding protein 1A	T76059	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA
Q16548	BCL2A1	Bcl-2-related protein A1 (by homology)	T12797	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
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
T02719	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14832	GRM3
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T33124	DI0038	Ataxic disorder	[ICD-11: 8A03]	P14920	DAO
T33124	DI0370	Schizophrenia	[ICD-11: 6A20]	P14920	DAO
T76059	DI0331	Parkinsonism	[ICD-11: 8A00]	P62942	FKBP1A
T76059	DI0349	Pruritus	[ICD-11: EC90]	P62942	FKBP1A
T76059	DI0413	Transplant rejection	[ICD-11: NE84]	P62942	FKBP1A
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2