Compound ID	CDAMM02733
Common name	Leandreanin B
IUPAC name	methyl 2-[2,3,4,13-tetraacetyloxy-15-(furan-3-carbonyl)-6-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-16-yl]acetate
Molecular formula	C₃₈H₄₆O₁₇

Experimental data

Retention time	15.94
Adduct	[M+K]+
Actual mz	813.24
Theoretical mz	813.236
Error	4.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0611

Identifiers and class information

Inchi key	WDSUDLNQRNVFBV-NWGOSATANA-N
Smiles	O=C(OC1CC(C(=O)C2=COC=C2)(C)C(CC(=O)OC)C34OC5(OC67CC(C)(C(OC(=O)C)C6(OC(=O)C)C3OC(=O)C)C(CC(=O)OC)C7(C)C14O5)C)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00044858
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802244
PlantCyc ID
UNPD ID	UNPD146577
Coconut ID	CNP0178069
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	10
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	774.771
Computed dipole moment(dipole)	6.728
Total solvent accessible surface area (SASA)	958.061
Hydrophobic component of SASA (FOSA)	652.072
Hydrophilic component of SASA (FISA)	186.186
Pie component of the SASA (PISA)	119.804
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2009.19
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	17.5
Free energy of solvation of dipole (dip^2/V)	0.0225298
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.803747
Predicted polarizability in cubic angstroms (QPpolrz)	68.977
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.618
Predicted octanol/gas partition coefficient (QPlogPoct)	33.256
Predicted water/gas partition coefficient (QPlogPw)	19.137
Predicted octanol/water partition coefficient (QPlogPo/w)	2.732
Predicted aqueous solubility (QPlogS)	-3.581
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.816
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.279
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	169.943
Predicted brain/blood partition coefficient (QPlogBB)	-1.961
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	72.845
Predicted skin permeability, log Kp (QPlogKp)	-3.569
PM3 calculated ionization potential (IP(ev))	9.657
PM3 calculated electron affinity (EA(eV))	0.263
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.655
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.945
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)	225.45
Number of nitrogen and oxygen atoms (#NandO)	17
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