Compound ID	CDAMM02735
Common name	Vielanin E
IUPAC name	(11-hydroxy-4,8,8,13,16,22-hexamethyl-3,20-dioxo-19-propan-2-yl-9,10-dioxahexacyclo[13.7.1.01,17.02,14.05,14.07,11]tricosa-4,6,16-trien-23-yl) acetate
Molecular formula	C₃₂H₄₂O₇

Experimental data

Retention time	28.2
Adduct	[M+H]+
Actual mz	539.303
Theoretical mz	539.3
Error	5.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9383

Identifiers and class information

Inchi key	NNUJSUWFBJCDRH-XYOWANNYNA-N
Smiles	O=C(OC1C2C(=C3CC(C(=O)CC(C)C31C4C(=O)C(=C5C=C6C(O)(OOC6(C)C)CC(C)C524)C)C(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00036241
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802658
PlantCyc ID
UNPD ID	UNPD138866
Coconut ID	CNP0361479
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	538.68
Computed dipole moment(dipole)	3.493
Total solvent accessible surface area (SASA)	760.071
Hydrophobic component of SASA (FOSA)	601.9
Hydrophilic component of SASA (FISA)	158.102
Pie component of the SASA (PISA)	0.069
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1553.03
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.25
Free energy of solvation of dipole (dip^2/V)	0.0078566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0108542
Globularity descriptor (glob)	0.853292
Predicted polarizability in cubic angstroms (QPpolrz)	54.073
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.768
Predicted octanol/gas partition coefficient (QPlogPoct)	24.197
Predicted water/gas partition coefficient (QPlogPw)	11.553
Predicted octanol/water partition coefficient (QPlogPo/w)	4.497
Predicted aqueous solubility (QPlogS)	-6.496
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.913
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.906
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	313.774
Predicted brain/blood partition coefficient (QPlogBB)	-1.065
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	141.336
Predicted skin permeability, log Kp (QPlogKp)	-4.145
PM3 calculated ionization potential (IP(ev))	9.728
PM3 calculated electron affinity (EA(eV))	1.033
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.078
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.001
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)	117.173
Number of nitrogen and oxygen atoms (#NandO)	7
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