Compound ID	CDAMM02709
Common name	Swietephragmin F
IUPAC name	[12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
Molecular formula	C₃₅H₄₂O₁₂

Experimental data

Retention time	21.33
Adduct	[M+H]+
Actual mz	655.266
Theoretical mz	655.275
Error	13.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4791

Identifiers and class information

Inchi key	YXUIYDNZDJXDFI-RGMHKQOBNA-N
Smiles	O=C1OC(C2=COC=C2)C3(C(=C1)C45OC6(OC4C7(O)C(OC(=O)C(=CC)C)C8(C)CC7(O)C(C)(C8CC(=O)OC)C5(O6)CC3)CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00034902
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73044516
PlantCyc ID
UNPD ID	UNPD130402
Coconut ID	CNP0171607
LipidMAPS ID
NANPDB ID	NANPDB_2950

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)	7
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	654.71
Computed dipole moment(dipole)	5.974
Total solvent accessible surface area (SASA)	862.144
Hydrophobic component of SASA (FOSA)	559.73
Hydrophilic component of SASA (FISA)	157.495
Pie component of the SASA (PISA)	144.919
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1748.43
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.0204108
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0196841
Globularity descriptor (glob)	0.814112
Predicted polarizability in cubic angstroms (QPpolrz)	60.707
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.818
Predicted octanol/gas partition coefficient (QPlogPoct)	30.183
Predicted water/gas partition coefficient (QPlogPw)	17.056
Predicted octanol/water partition coefficient (QPlogPo/w)	4.211
Predicted aqueous solubility (QPlogS)	-6.296
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.281
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.231
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	317.963
Predicted brain/blood partition coefficient (QPlogBB)	-1.443
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	143.376
Predicted skin permeability, log Kp (QPlogKp)	-3.24
PM3 calculated ionization potential (IP(ev))	9.449
PM3 calculated electron affinity (EA(eV))	0.452
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.671
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.472
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)	158.593
Number of nitrogen and oxygen atoms (#NandO)	12
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