Compound ID	CDAMM02745
Common name	Euphornin C
IUPAC name	(4,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,5,9,10,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate
Molecular formula	C₃₁H₄₀O₈

Experimental data

Retention time	4.49
Adduct	[M+H]+
Actual mz	541.286
Theoretical mz	541.279
Error	13.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4126

Identifiers and class information

Inchi key	GITCJXFZRWGKLJ-ISSFDRLWNA-N
Smiles	O=C(OC1C2C=C(C(=O)CC(OC(=O)C)C(C=CC(C)C(OC(=O)C)C2(O)CC1C)(C)C)C)C=3C=CC=CC3
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00030234
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73834950
PlantCyc ID
UNPD ID	UNPD135481
Coconut ID	CNP0206348
LipidMAPS ID
NANPDB ID	NANPDB_2253

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)	5
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	540.652
Computed dipole moment(dipole)	6.719
Total solvent accessible surface area (SASA)	751.241
Hydrophobic component of SASA (FOSA)	464.941
Hydrophilic component of SASA (FISA)	139.905
Pie component of the SASA (PISA)	146.394
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1588.33
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.0284233
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0116474
Globularity descriptor (glob)	0.876355
Predicted polarizability in cubic angstroms (QPpolrz)	55.599
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.91
Predicted octanol/gas partition coefficient (QPlogPoct)	25.483
Predicted water/gas partition coefficient (QPlogPw)	12.455
Predicted octanol/water partition coefficient (QPlogPo/w)	4.816
Predicted aqueous solubility (QPlogS)	-5.82
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.699
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.231
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	466.852
Predicted brain/blood partition coefficient (QPlogBB)	-0.952
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	217.156
Predicted skin permeability, log Kp (QPlogKp)	-3.102
PM3 calculated ionization potential (IP(ev))	10.059
PM3 calculated electron affinity (EA(eV))	0.667
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.996
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.959
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)	135.078
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P08183	ABCB1	P-glycoprotein 1	T25258	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1