Compound ID	CDAMM00823
Common name	Encelin
IUPAC name	8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
Molecular formula	C₁₅H₁₆O₃

Experimental data

Retention time	15.59
Adduct	[M+H]+
Actual mz	245.118
Theoretical mz	245.117
Error	1.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4247

Identifiers and class information

Inchi key	LXMUZMFQJGRVFW-UHFFFAOYNA-N
Smiles	O=C1OC2CC3(C=CC(=O)C(=C)C3CC2C1=C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034723
KNApSAcK ID	C00003254
FooDB ID	FDB013260
DrugBank ID
ChEBI ID	CHEBI:4790
Pubchem Compound ID	329302
PlantCyc ID
UNPD ID	UNPD149601
Coconut ID	CNP0413219
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	244.29
Computed dipole moment(dipole)	7.99
Total solvent accessible surface area (SASA)	464.014
Hydrophobic component of SASA (FOSA)	247.51
Hydrophilic component of SASA (FISA)	106.11
Pie component of the SASA (PISA)	110.395
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	808.334
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0789813
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.904401
Predicted polarizability in cubic angstroms (QPpolrz)	25.966
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.457
Predicted octanol/gas partition coefficient (QPlogPoct)	11.94
Predicted water/gas partition coefficient (QPlogPw)	6.792
Predicted octanol/water partition coefficient (QPlogPo/w)	1.529
Predicted aqueous solubility (QPlogS)	-2.067
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.332
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.605
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	976.467
Predicted brain/blood partition coefficient (QPlogBB)	-0.422
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	482.138
Predicted skin permeability, log Kp (QPlogKp)	-2.894
PM3 calculated ionization potential (IP(ev))	10.438
PM3 calculated electron affinity (EA(eV))	0.493
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.458
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.405
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)	66.529
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P35354	PTGS2	Cyclooxygenase-2	T66665	SwissTargetPrediction

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
T66665	DI0087	Chronic pain	[ICD-11: MG30]	P35354	PTGS2
T66665	DI0145	Female pelvic pain	[ICD-11: GA34]	P35354	PTGS2
T66665	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P35354	PTGS2
T66665	DI0207	Indeterminate colitis	[ICD-11: DD72]	P35354	PTGS2
T66665	DI0227	Knee osteoarthritis	[ICD-11: FA01]	P35354	PTGS2
T66665	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35354	PTGS2
T66665	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35354	PTGS2
T66665	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P35354	PTGS2
T66665	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	P35354	PTGS2