Compound ID	CDAMM02434
Common name	5,6-Dihydro-11-methoxyyangonin
IUPAC name	2-[2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
Molecular formula	C₁₆H₁₈O₅

Experimental data

Retention time	5.48
Adduct	[M+H]+
Actual mz	291.123
Theoretical mz	291.122
Error	2.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3868

Identifiers and class information

Inchi key	FISBBPCLKKQWQA-XQRVVYSFNA-N
Smiles	O=C1OC(C=CC2=CC=C(OC)C(OC)=C2)CC(OC)=C1
Superclass	Phenylpropanoids and polyketides
Class	Kavalactones

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038722
KNApSAcK ID
FooDB ID	FDB018130
DrugBank ID
ChEBI ID
Pubchem Compound ID	73015843
PlantCyc ID
UNPD ID	UNPD191171
Coconut ID	CNP0140666
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)	290.315
Computed dipole moment(dipole)	7.437
Total solvent accessible surface area (SASA)	562.433
Hydrophobic component of SASA (FOSA)	342.836
Hydrophilic component of SASA (FISA)	69.772
Pie component of the SASA (PISA)	149.825
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	964.584
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.25
Free energy of solvation of dipole (dip^2/V)	0.0573366
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.839436
Predicted polarizability in cubic angstroms (QPpolrz)	30.669
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.675
Predicted octanol/gas partition coefficient (QPlogPoct)	13.057
Predicted water/gas partition coefficient (QPlogPw)	6.635
Predicted octanol/water partition coefficient (QPlogPo/w)	2.724
Predicted aqueous solubility (QPlogS)	-3.312
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.393
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.845
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2159
Predicted brain/blood partition coefficient (QPlogBB)	-0.398
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1136.68
Predicted skin permeability, log Kp (QPlogKp)	-1.798
PM3 calculated ionization potential (IP(ev))	8.745
PM3 calculated electron affinity (EA(eV))	0.447
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.198
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)	64.292
Number of nitrogen and oxygen atoms (#NandO)	5
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
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P11474	ESRRA	Estrogen-related receptor alpha	T72841	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P11388	TOP2A	DNA topoisomerase II alpha	T17048	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T72841	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P11474	ESRRA
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T17048	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11388	TOP2A
T17048	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P11388	TOP2A
T17048	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11388	TOP2A
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1