Compound ID	CDAMM01590
Common name	Swietephragmin E
IUPAC name	[12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-19-(1-hydroxy-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	C₃₇H₄₆O₁₃

Experimental data

Retention time	5.3
Adduct	[M+K]+
Actual mz	737.252
Theoretical mz	737.257
Error	7.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0454

Identifiers and class information

Inchi key	JTGDLRQPWQUGEM-SNVBCNRINA-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)(C8C(O)C(=O)OC)C5(O6)CC3)C(C)CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00034901
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73059476
PlantCyc ID
UNPD ID	UNPD170859
Coconut ID	CNP0161763
LipidMAPS ID
NANPDB ID	NANPDB_2949

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)	9
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	698.763
Computed dipole moment(dipole)	7.78
Total solvent accessible surface area (SASA)	895.047
Hydrophobic component of SASA (FOSA)	577.984
Hydrophilic component of SASA (FISA)	172.511
Pie component of the SASA (PISA)	144.553
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1863.37
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	13.7
Free energy of solvation of dipole (dip^2/V)	0.0324856
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0265116
Globularity descriptor (glob)	0.818184
Predicted polarizability in cubic angstroms (QPpolrz)	64.02
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.066
Predicted octanol/gas partition coefficient (QPlogPoct)	33.972
Predicted water/gas partition coefficient (QPlogPw)	19.933
Predicted octanol/water partition coefficient (QPlogPo/w)	4.031
Predicted aqueous solubility (QPlogS)	-5.985
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.419
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.163
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	229.073
Predicted brain/blood partition coefficient (QPlogBB)	-1.697
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	100.591
Predicted skin permeability, log Kp (QPlogKp)	-3.326
PM3 calculated ionization potential (IP(ev))	9.363
PM3 calculated electron affinity (EA(eV))	0.358
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.576
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.873
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)	172.674
Number of nitrogen and oxygen atoms (#NandO)	13
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