Compound ID	CDAMM00745
Common name	10-Methoxyyangonin
IUPAC name	6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methoxypyran-2-one
Molecular formula	C₁₆H₁₆O₅

Experimental data

Retention time	7.4
Adduct	[M+Na]+
Actual mz	311.086
Theoretical mz	311.089
Error	9.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9755

Identifiers and class information

Inchi key	AKMMSYGGUVGJEE-FNORWQNLSA-N
Smiles	O=C1OC(C=CC2=CC=C(OC)C=C2OC)=CC(OC)=C1
Superclass	Phenylpropanoids and polyketides
Class	Kavalactones

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0033018
KNApSAcK ID	C00029373
FooDB ID	FDB011010
DrugBank ID
ChEBI ID
Pubchem Compound ID	73015836
PlantCyc ID
UNPD ID
Coconut ID	CNP0359583
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	288.299
Computed dipole moment(dipole)	7.288
Total solvent accessible surface area (SASA)	566.467
Hydrophobic component of SASA (FOSA)	294.303
Hydrophilic component of SASA (FISA)	71.131
Pie component of the SASA (PISA)	201.034
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	957.12
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0554951
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.829153
Predicted polarizability in cubic angstroms (QPpolrz)	30.217
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.941
Predicted octanol/gas partition coefficient (QPlogPoct)	12.624
Predicted water/gas partition coefficient (QPlogPw)	6.289
Predicted octanol/water partition coefficient (QPlogPo/w)	2.969
Predicted aqueous solubility (QPlogS)	-3.488
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.711
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.255
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2095.89
Predicted brain/blood partition coefficient (QPlogBB)	-0.488
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1100.81
Predicted skin permeability, log Kp (QPlogKp)	-1.546
PM3 calculated ionization potential (IP(ev))	8.644
PM3 calculated electron affinity (EA(eV))	0.974
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.129
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)	62.095
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
P16083	NQO2	Quinone reductase 2	T75498	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P11474	ESRRA	Estrogen-related receptor alpha	T72841	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	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
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
O15427	SLC16A3	Monocarboxylate transporter 4	T31788	SEA
Q9Y6Q9	NCOA3	Nuclear receptor coactivator 3	T26774	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
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
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
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
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