Compound ID	CDAMM01592
Common name	Swietephragmin G
IUPAC name	[5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-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	C₃₄H₄₀O₁₂

Experimental data

Retention time	4.7
Adduct	[M+H]+
Actual mz	641.266
Theoretical mz	641.259
Error	10.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6341

Identifiers and class information

Inchi key	MPHOFXNCVDRQLR-ZZVSRXFZNA-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)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00034903
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73070848
PlantCyc ID
UNPD ID	UNPD128995
Coconut ID	CNP0265723
LipidMAPS ID
NANPDB ID	NANPDB_2954

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)	6
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.683
Computed dipole moment(dipole)	5.38
Total solvent accessible surface area (SASA)	849.816
Hydrophobic component of SASA (FOSA)	538.226
Hydrophilic component of SASA (FISA)	166.731
Pie component of the SASA (PISA)	144.858
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1709.27
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.0169332
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0199697
Globularity descriptor (glob)	0.813542
Predicted polarizability in cubic angstroms (QPpolrz)	59.782
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.558
Predicted octanol/gas partition coefficient (QPlogPoct)	29.868
Predicted water/gas partition coefficient (QPlogPw)	17.309
Predicted octanol/water partition coefficient (QPlogPo/w)	3.904
Predicted aqueous solubility (QPlogS)	-6.254
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.997
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.24
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	259.889
Predicted brain/blood partition coefficient (QPlogBB)	-1.478
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	115.294
Predicted skin permeability, log Kp (QPlogKp)	-3.506
PM3 calculated ionization potential (IP(ev))	9.43
PM3 calculated electron affinity (EA(eV))	0.465
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.612
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.108
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)	159.688
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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