Compound ID	CDAMM02725
Common name	Epibreynin F
IUPAC name	[6-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5\'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2\'-oxane]-4\'-yl] 4-hydroxybenzoate
Molecular formula	C₃₉H₅₄O₂₃S

Experimental data

Retention time	13.41
Adduct	[M+2H]2+
Actual mz	462.146
Theoretical mz	462.146
Error	0.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0587

Identifiers and class information

Inchi key	XBNSOYXGOATVNN-XQNGAPFHNA-N
Smiles	O=C(OC1CC2(OCC1C)OC3C4S(=O)CC(OC5OC(C)C(O)C(O)C5OC6OC(CO)C(O)C(OC7OCC(O)(CO)C7O)C6O)C4CC(O)C3(O)C2=O)C8=CC=C(O)C=C8
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00039117
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73307093
PlantCyc ID
UNPD ID
Coconut ID	CNP0426491
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
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)	21
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	922.902
Computed dipole moment(dipole)	3.935
Total solvent accessible surface area (SASA)	1083.3
Hydrophobic component of SASA (FOSA)	503.146
Hydrophilic component of SASA (FISA)	414.127
Pie component of the SASA (PISA)	155.432
Weakly polar component of the SASA (WPSA)	10.593
Total solvent accesible volume (volume)	2272.46
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	34.55
Free energy of solvation of dipole (dip^2/V)	0.0068147
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.100856
Globularity descriptor (glob)	0.771639
Predicted polarizability in cubic angstroms (QPpolrz)	72.79
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.359
Predicted octanol/gas partition coefficient (QPlogPoct)	58.94
Predicted water/gas partition coefficient (QPlogPw)	52.749
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.874
Predicted aqueous solubility (QPlogS)	-0.048
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.14
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.968
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.047
Predicted brain/blood partition coefficient (QPlogBB)	-5.313
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.384
Predicted skin permeability, log Kp (QPlogKp)	-6.588
PM3 calculated ionization potential (IP(ev))	8.917
PM3 calculated electron affinity (EA(eV))	0.421
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-2.392
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	344.243
Number of nitrogen and oxygen atoms (#NandO)	23
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names