Compound ID	CDAMM00673
Common name	Yunngnin A
IUPAC name	7-hydroxy-5,6-dimethoxy-2-oxochromene-8-carbaldehyde
Molecular formula	C₁₂H₁₀O₆

Experimental data

Retention time	3.36
Adduct	[M+H]+
Actual mz	251.054
Theoretical mz	251.055
Error	5.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2485

Identifiers and class information

Inchi key	IVKYXTYKRIADDE-UHFFFAOYSA-N
Smiles	O=CC1=C(O)C(OC)=C(OC)C=2C=CC(=O)OC12
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00031438
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11345691
PlantCyc ID
UNPD ID	UNPD159638
Coconut ID	CNP0123893
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)	-2
Molecular weight (mol_MW)	250.207
Computed dipole moment(dipole)	10.733
Total solvent accessible surface area (SASA)	429.746
Hydrophobic component of SASA (FOSA)	160.546
Hydrophilic component of SASA (FISA)	172.751
Pie component of the SASA (PISA)	96.45
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	735.604
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.75
Free energy of solvation of dipole (dip^2/V)	0.156588
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.917028
Predicted polarizability in cubic angstroms (QPpolrz)	21.638
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.211
Predicted octanol/gas partition coefficient (QPlogPoct)	12.148
Predicted water/gas partition coefficient (QPlogPw)	7.366
Predicted octanol/water partition coefficient (QPlogPo/w)	0.211
Predicted aqueous solubility (QPlogS)	-0.699
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.319
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.335
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	227.879
Predicted brain/blood partition coefficient (QPlogBB)	-1.047
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	100.024
Predicted skin permeability, log Kp (QPlogKp)	-3.979
PM3 calculated ionization potential (IP(ev))	9.377
PM3 calculated electron affinity (EA(eV))	1.229
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.955
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.381
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)	109.172
Number of nitrogen and oxygen atoms (#NandO)	6
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SEA
O14980	XPO1	Exportin-1	T51407	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
P02768	ALB	Serum albumin	T63068	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q09470	KCNA1	Voltage-gated potassium channel Kv1.1	T85272	SEA
P22459	KCNA4	Voltage-gated A-type potassium channel	T15665	SEA
P16389	KCNA2	Voltage-gated potassium channel Kv1.2	T19492	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T51407	DI0234	Liposarcoma	[ICD-11: 2B59]	O14980	XPO1
T51407	DI0274	Multiple myeloma	[ICD-11: 2A83]	O14980	XPO1
T51407	DI0395	Stomach cancer	[ICD-11: 2B72]	O14980	XPO1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T63068	DI0029	Aneurysm/dissection	[ICD-11: BD50]	P02768	ALB
T63068	DI0059	Bowel habit change	[ICD-11: ME05]	P02768	ALB
T63068	DI0077	Cholelithiasis	[ICD-11: DC11]	P02768	ALB
T63068	DI0202	Inborn energy metabolism error	[ICD-11: 5C53]	P02768	ALB
T63068	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P02768	ALB
T63068	DI0343	Preprocedural examination	[ICD-11: QA0B]	P02768	ALB
T63068	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P02768	ALB
T63068	DI0370	Schizophrenia	[ICD-11: 6A20]	P02768	ALB
T63068	DI0420	Unspecific body region injury	[ICD-11: ND56]	P02768	ALB