Compound ID	CDAMM02152
Common name	Esulatin A
IUPAC name	(1,8,9,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl) 2-methylpropanoate
Molecular formula	C₃₆H₅₀O₁₆

Experimental data

Retention time	7.51
Adduct	[M+H]+
Actual mz	739.318
Theoretical mz	739.317
Error	0.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9166

Identifiers and class information

Inchi key	QLMXVPKQTUZUIB-GUYOIHAGNA-N
Smiles	O=C(OC1C(=C)C(OC(=O)C(C)C)C(OC(=O)C)C(OC(=O)C)C(C)(C)C2OC2C(C(=O)C3(OC(=O)C)CC(OC(=O)C)(C)C(OC(=O)C)C13)C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00050093
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	3757361
PlantCyc ID
UNPD ID	UNPD4221
Coconut ID	CNP0280169
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	8
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	738.781
Computed dipole moment(dipole)	3.464
Total solvent accessible surface area (SASA)	904.76
Hydrophobic component of SASA (FOSA)	742.157
Hydrophilic component of SASA (FISA)	152.53
Pie component of the SASA (PISA)	10.073
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2037.49
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	18
Free energy of solvation of dipole (dip^2/V)	0.0058901
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.85907
Predicted polarizability in cubic angstroms (QPpolrz)	70.346
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.363
Predicted octanol/gas partition coefficient (QPlogPoct)	33.825
Predicted water/gas partition coefficient (QPlogPw)	18.968
Predicted octanol/water partition coefficient (QPlogPo/w)	2.778
Predicted aqueous solubility (QPlogS)	-2.635
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.871
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.86
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	354.373
Predicted brain/blood partition coefficient (QPlogBB)	-1.297
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	161.202
Predicted skin permeability, log Kp (QPlogKp)	-3.527
PM3 calculated ionization potential (IP(ev))	10.555
PM3 calculated electron affinity (EA(eV))	-0.012
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.622
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	62.924
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)	228.702
Number of nitrogen and oxygen atoms (#NandO)	16
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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