Compound ID	CDAMM01580
Common name	Eupalinilide I
IUPAC name	[9,11-dihydroxy-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-hydroxy-2-methylbut-2-enoate
Molecular formula	C₂₀H₂₆O₉

Experimental data

Retention time	1.94
Adduct	[M+H]+
Actual mz	411.168
Theoretical mz	411.165
Error	7.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0652

Identifiers and class information

Inchi key	VGEKTNDFEQYUQI-OQNQNEJRNA-N
Smiles	O=C(OC1CC(O)(CO)C2C(O)C3OC3(C)C2C4OC(=O)C(=C)C14)C(=CCO)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	C00023186
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72786892
PlantCyc ID
UNPD ID	UNPD162711
Coconut ID	CNP0158997
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	410.42
Computed dipole moment(dipole)	9.219
Total solvent accessible surface area (SASA)	600.954
Hydrophobic component of SASA (FOSA)	347.628
Hydrophilic component of SASA (FISA)	220.532
Pie component of the SASA (PISA)	32.794
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1160.58
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.85
Free energy of solvation of dipole (dip^2/V)	0.0732288
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0427654
Globularity descriptor (glob)	0.888738
Predicted polarizability in cubic angstroms (QPpolrz)	34.827
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.789
Predicted octanol/gas partition coefficient (QPlogPoct)	25.305
Predicted water/gas partition coefficient (QPlogPw)	19.419
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.182
Predicted aqueous solubility (QPlogS)	-2.08
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.373
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.489
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	80.278
Predicted brain/blood partition coefficient (QPlogBB)	-1.84
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	32.386
Predicted skin permeability, log Kp (QPlogKp)	-4.604
PM3 calculated ionization potential (IP(ev))	10.346
PM3 calculated electron affinity (EA(eV))	0.325
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.716
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.97
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)	158.596
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1