Compound ID	CDAMM02501
Common name	Wikstroelide C
IUPAC name	(17-acetyloxy-6,7-dihydroxy-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-8-yl)methyl pentadec-5-enoate
Molecular formula	C₅₁H₇₆O₁₁

Experimental data

Retention time	5.41
Adduct	[M+Na]+
Actual mz	887.529
Theoretical mz	887.528
Error	0.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1364

Identifiers and class information

Inchi key	YUDODVIHLKUPET-PJQJYIFONA-N
Smiles	O=C(OC1C(C)C23OC4(OC(C3C5OC5(COC(=O)CCCC=CCCCCCCCCC)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 gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00049029
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162990458
PlantCyc ID
UNPD ID	UNPD109884
Coconut ID	CNP0263440
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	28
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	865.155
Computed dipole moment(dipole)	4.901
Total solvent accessible surface area (SASA)	1286.98
Hydrophobic component of SASA (FOSA)	1076.65
Hydrophilic component of SASA (FISA)	150.027
Pie component of the SASA (PISA)	60.307
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2677.48
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12.45
Free energy of solvation of dipole (dip^2/V)	0.0089725
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0096738
Globularity descriptor (glob)	0.724563
Predicted polarizability in cubic angstroms (QPpolrz)	83.596
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.937
Predicted octanol/gas partition coefficient (QPlogPoct)	35.847
Predicted water/gas partition coefficient (QPlogPw)	11.798
Predicted octanol/water partition coefficient (QPlogPo/w)	9.861
Predicted aqueous solubility (QPlogS)	-10.094
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.94
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.276
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	374.281
Predicted brain/blood partition coefficient (QPlogBB)	-3.029
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	171.012
Predicted skin permeability, log Kp (QPlogKp)	-1.384
PM3 calculated ionization potential (IP(ev))	9.426
PM3 calculated electron affinity (EA(eV))	0.373
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	2.106
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.866
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)	152.61
Number of nitrogen and oxygen atoms (#NandO)	11
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