Compound ID	CDAMM02740
Common name	Ethoxyisorolandrolide
IUPAC name	[8-acetyloxy-3-(ethoxymethyl)-6-hydroxy-6,10-dimethyl-2-oxo-4,5,7,8-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
Molecular formula	C₂₃H₃₀O₈

Experimental data

Retention time	10.62
Adduct	[M+H]+
Actual mz	435.208
Theoretical mz	435.201
Error	14.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.349

Identifiers and class information

Inchi key	PLSSLFSHPGJMIE-DMJOVAHWNA-N
Smiles	O=C1OC2=CC(=CC(OC(=O)C)CC(O)(C)CC(OC(=O)C(=C)C)C2=C1COCC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00012226
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73816636
PlantCyc ID
UNPD ID	UNPD39191
Coconut ID	CNP0237705
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	434.485
Computed dipole moment(dipole)	11.345
Total solvent accessible surface area (SASA)	681.368
Hydrophobic component of SASA (FOSA)	499.526
Hydrophilic component of SASA (FISA)	155.254
Pie component of the SASA (PISA)	26.587
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1330.97
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.95
Free energy of solvation of dipole (dip^2/V)	0.0967002
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0131353
Globularity descriptor (glob)	0.858808
Predicted polarizability in cubic angstroms (QPpolrz)	42.871
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.046
Predicted octanol/gas partition coefficient (QPlogPoct)	21.678
Predicted water/gas partition coefficient (QPlogPw)	11.332
Predicted octanol/water partition coefficient (QPlogPo/w)	2.859
Predicted aqueous solubility (QPlogS)	-4.215
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.424
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.943
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	333.904
Predicted brain/blood partition coefficient (QPlogBB)	-1.262
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	151.162
Predicted skin permeability, log Kp (QPlogKp)	-3.615
PM3 calculated ionization potential (IP(ev))	9.429
PM3 calculated electron affinity (EA(eV))	1.272
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.176
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.854
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)	132.459
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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