Compound ID	CDAMM01585
Common name	Swietephragmin D
IUPAC name	[5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-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	C₃₆H₄₄O₁₂

Experimental data

Retention time	4.02
Adduct	[M+Na]+
Actual mz	691.274
Theoretical mz	691.272
Error	2.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0893

Identifiers and class information

Inchi key	FWKDHGIXHPHDTH-JVHHUWDWNA-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)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	C00034900
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72987559
PlantCyc ID
UNPD ID	UNPD172288
Coconut ID	CNP0160096
LipidMAPS ID
NANPDB ID	NANPDB_2948

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	668.736
Computed dipole moment(dipole)	5.852
Total solvent accessible surface area (SASA)	874.419
Hydrophobic component of SASA (FOSA)	572.621
Hydrophilic component of SASA (FISA)	157.077
Pie component of the SASA (PISA)	144.72
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1785.18
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12
Free energy of solvation of dipole (dip^2/V)	0.0191814
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0194078
Globularity descriptor (glob)	0.813893
Predicted polarizability in cubic angstroms (QPpolrz)	62.176
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.121
Predicted octanol/gas partition coefficient (QPlogPoct)	30.697
Predicted water/gas partition coefficient (QPlogPw)	17.081
Predicted octanol/water partition coefficient (QPlogPo/w)	4.441
Predicted aqueous solubility (QPlogS)	-6.501
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.566
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.234
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	320.878
Predicted brain/blood partition coefficient (QPlogBB)	-1.439
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	144.798
Predicted skin permeability, log Kp (QPlogKp)	-3.233
PM3 calculated ionization potential (IP(ev))	9.447
PM3 calculated electron affinity (EA(eV))	0.448
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.765
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.891
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)	158.985
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