Compound ID	CDAMM00958
Common name	Euphoscopin F
IUPAC name	(3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
Molecular formula	C₃₁H₃₈O₈

Experimental data

Retention time	0.29
Adduct	[M+Na]+
Actual mz	561.245
Theoretical mz	561.246
Error	2.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0351

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00030238
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162949439
PlantCyc ID
UNPD ID	UNPD147150
Coconut ID	CNP0220062
LipidMAPS ID
NANPDB ID	NANPDB_2268

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)	4
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	538.636
Computed dipole moment(dipole)	2.303
Total solvent accessible surface area (SASA)	771.227
Hydrophobic component of SASA (FOSA)	512.099
Hydrophilic component of SASA (FISA)	113.734
Pie component of the SASA (PISA)	145.394
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1599.11
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0033155
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.857503
Predicted polarizability in cubic angstroms (QPpolrz)	56.663
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.62
Predicted octanol/gas partition coefficient (QPlogPoct)	24.558
Predicted water/gas partition coefficient (QPlogPw)	12.305
Predicted octanol/water partition coefficient (QPlogPo/w)	4.241
Predicted aqueous solubility (QPlogS)	-4.945
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.95
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.531
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	826.728
Predicted brain/blood partition coefficient (QPlogBB)	-0.709
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	402.744
Predicted skin permeability, log Kp (QPlogKp)	-2.719
PM3 calculated ionization potential (IP(ev))	9.843
PM3 calculated electron affinity (EA(eV))	0.281
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.415
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.033
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)	132.598
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)	0

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	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