Compound ID	CDAMM02295
Common name	Xylogranatin M
IUPAC name	methyl 3-[4-[4-acetyloxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-2-(furan-3-yl)-3-methyl-6-oxo-2H-pyran-3-yl]propanoate
Molecular formula	C₃₀H₃₆O₁₀

Experimental data

Retention time	8.49
Adduct	[M+H]+
Actual mz	557.238
Theoretical mz	557.238
Error	0.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8581

Identifiers and class information

Inchi key	JYIHRWVZYRQUSA-KOUGZXHTNA-N
Smiles	O=C1OC(C2=COC=C2)C(C(=C1)C=3OC4=C(C3)C(OC(=O)C)C(C)(C)C(CC(=O)OC)C4C)(C)CCC(=O)OC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00048919
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162924720
PlantCyc ID
UNPD ID	UNPD147687
Coconut ID	CNP0194389
LipidMAPS ID
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)	6
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	556.608
Computed dipole moment(dipole)	7.971
Total solvent accessible surface area (SASA)	890.312
Hydrophobic component of SASA (FOSA)	556.42
Hydrophilic component of SASA (FISA)	196.617
Pie component of the SASA (PISA)	137.275
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1694.57
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0374959
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.772082
Predicted polarizability in cubic angstroms (QPpolrz)	59.121
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.458
Predicted octanol/gas partition coefficient (QPlogPoct)	25.834
Predicted water/gas partition coefficient (QPlogPw)	12.659
Predicted octanol/water partition coefficient (QPlogPo/w)	4.28
Predicted aqueous solubility (QPlogS)	-6.876
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.065
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.875
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	135.326
Predicted brain/blood partition coefficient (QPlogBB)	-1.997
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	56.948
Predicted skin permeability, log Kp (QPlogKp)	-4.084
PM3 calculated ionization potential (IP(ev))	9.221
PM3 calculated electron affinity (EA(eV))	0.897
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.608
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.198
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)	157.889
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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