Compound ID	CDAMM02856
Common name	4-Hydroxyfurano[2\'\',3\'\':6,7]aurone
IUPAC name	2-benzylidene-3-hydroxyfuro[2,3-g][1]benzofuran-4-one
Molecular formula	C₁₇H₁₀O₄

Experimental data

Retention time	7.38
Adduct	[M+H]+
Actual mz	279.062
Theoretical mz	279.065
Error	11.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8572

Identifiers and class information

Inchi key	NULUMMBDIFUOPU-UHFFFAOYSA-N
Smiles	O=C1C(OC2=C3C=COC3=CC(O)=C12)=CC=4C=CC=CC4
Superclass	Phenylpropanoids and polyketides
Class	Aurone flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00008036
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	135955505
PlantCyc ID
UNPD ID	UNPD109706
Coconut ID	CNP0221636
LipidMAPS ID	LMPK12130024
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	278.264
Computed dipole moment(dipole)	8.025
Total solvent accessible surface area (SASA)	497.849
Hydrophobic component of SASA (FOSA)	11.696
Hydrophilic component of SASA (FISA)	98.43
Pie component of the SASA (PISA)	387.723
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	841.96
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0764895
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.866154
Predicted polarizability in cubic angstroms (QPpolrz)	29.318
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.45
Predicted octanol/gas partition coefficient (QPlogPoct)	12.148
Predicted water/gas partition coefficient (QPlogPw)	6.271
Predicted octanol/water partition coefficient (QPlogPo/w)	3.222
Predicted aqueous solubility (QPlogS)	-3.723
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.786
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.547
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1154.76
Predicted brain/blood partition coefficient (QPlogBB)	-0.492
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	577.956
Predicted skin permeability, log Kp (QPlogKp)	-1.68
PM3 calculated ionization potential (IP(ev))	8.045
PM3 calculated electron affinity (EA(eV))	1.889
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.199
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)	66.476
Number of nitrogen and oxygen atoms (#NandO)	4
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
P21397	MAOA	Monoamine oxidase A	T83875	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA
Q92952	KCNN1	Small conductance calcium-activated potassium channel protein 1	T11911	SEA
Q9H2S1	KCNN2	Small conductance calcium-activated potassium channel protein 2	T86271	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA
Q09470	KCNA1	Voltage-gated potassium channel Kv1.1	T85272	SEA
Q96RP8	KCNA7	Voltage-gated potassium channel Kv1.7	T84737	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
T83875	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P21397	MAOA
T83875	DI0331	Parkinsonism	[ICD-11: 8A00]	P21397	MAOA
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
T76914	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P22001	KCNA3
T76914	DI0351	Psoriasis	[ICD-11: EA90]	P22001	KCNA3
T76914	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P22001	KCNA3
T11911	DI0285	Myelopathy	[ICD-11: 8B42]	Q92952	KCNN1
T86271	DI0285	Myelopathy	[ICD-11: 8B42]	Q9H2S1	KCNN2
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM