Compound ID	CDAMM02801
Common name	Davallialactone
IUPAC name	6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one
Molecular formula	C₂₅H₂₀O₉

Experimental data

Retention time	14.74
Adduct	[M+H]+
Actual mz	465.12
Theoretical mz	465.118
Error	3.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3459

Identifiers and class information

Inchi key	KYFXISLAEBFZFO-QYZUBESVNA-N
Smiles	O=C1OC(C=CC2=CC=C(O)C(O)=C2)=CC(O)=C1C3C(=O)C=C(OC3C4=CC=C(O)C(O)=C4)C
Superclass	Benzenoids
Class	Phenols

Plant source

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00024211
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	76182962
PlantCyc ID
UNPD ID	UNPD96377
Coconut ID	CNP0307693
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	464.428
Computed dipole moment(dipole)	10.546
Total solvent accessible surface area (SASA)	724.047
Hydrophobic component of SASA (FOSA)	122.964
Hydrophilic component of SASA (FISA)	310.215
Pie component of the SASA (PISA)	290.869
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1313.47
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	9
Free energy of solvation of dipole (dip^2/V)	0.08467
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0277946
Globularity descriptor (glob)	0.801083
Predicted polarizability in cubic angstroms (QPpolrz)	44.052
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.836
Predicted octanol/gas partition coefficient (QPlogPoct)	28.684
Predicted water/gas partition coefficient (QPlogPw)	19.974
Predicted octanol/water partition coefficient (QPlogPo/w)	1.408
Predicted aqueous solubility (QPlogS)	-4.693
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.103
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.138
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	11.328
Predicted brain/blood partition coefficient (QPlogBB)	-3.141
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.9
Predicted skin permeability, log Kp (QPlogKp)	-5.444
PM3 calculated ionization potential (IP(ev))	8.799
PM3 calculated electron affinity (EA(eV))	1.235
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.035
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.058
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)	173.138
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P20151	KLK2	Kallikrein 2	T01908	SEA
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SwissTargetPrediction
P10415	BCL2	Apoptosis regulator Bcl-2	T31309	SwissTargetPrediction
P00740	F9	Coagulation factor IX	T83369	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
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
T31309	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10415	BCL2
T31309	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P10415	BCL2
T31309	DI0273	Motor neuron disease	[ICD-11: 8B60]	P10415	BCL2
T31309	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P10415	BCL2
T83369	DI0052	Bleeding disorder	[ICD-11: GA20-GA21]	P00740	F9
T83369	DI0091	Coagulation defect	[ICD-11: 3B10]	P00740	F9