Compound ID	CDAMM02249
Common name	Wikstroelide A
IUPAC name	[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-trideca-1,3-dienyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Molecular formula	C₃₆H₅₀O₁₀

Experimental data

Retention time	12.73
Adduct	[M+H]+
Actual mz	643.347
Theoretical mz	643.347
Error	0.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3526

Identifiers and class information

Inchi key	ADIURPPZKNTYEV-CZTBCWKBNA-N
Smiles	O=C(OC1C(C)C23OC4(OC(C3C5OC5(CO)C(O)C6(O)C(=O)C(=CC62)C)C1(O4)C(=C)C)C=CC=CCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00049027
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:70551
Pubchem Compound ID	75069613
PlantCyc ID
UNPD ID	UNPD152155
Coconut ID	CNP0135141
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	16
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	642.785
Computed dipole moment(dipole)	8.387
Total solvent accessible surface area (SASA)	967.39
Hydrophobic component of SASA (FOSA)	752.173
Hydrophilic component of SASA (FISA)	153.458
Pie component of the SASA (PISA)	61.758
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1934.92
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.15
Free energy of solvation of dipole (dip^2/V)	0.0363507
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0115259
Globularity descriptor (glob)	0.776257
Predicted polarizability in cubic angstroms (QPpolrz)	61.598
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.89
Predicted octanol/gas partition coefficient (QPlogPoct)	28.224
Predicted water/gas partition coefficient (QPlogPw)	12.429
Predicted octanol/water partition coefficient (QPlogPo/w)	5.71
Predicted aqueous solubility (QPlogS)	-6.857
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.893
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.447
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	347.259
Predicted brain/blood partition coefficient (QPlogBB)	-2.099
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	157.707
Predicted skin permeability, log Kp (QPlogKp)	-2.594
PM3 calculated ionization potential (IP(ev))	9.43
PM3 calculated electron affinity (EA(eV))	0.652
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.888
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.935
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)	143.847
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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