Compound ID	CDAMM01303
Common name	Dieporeticenin
IUPAC name	2-methyl-4-[12-[3-[2-(3-tetradec-3-enyloxiran-2-yl)ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
Molecular formula	C₃₇H₆₄O₄

Experimental data

Retention time	19.21
Adduct	[M+Na]+
Actual mz	595.464
Theoretical mz	595.469
Error	8.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8006

Identifiers and class information

Inchi key	NHZOCAXASXRFNX-JZJYNLBNNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC2OC2CCC3OC3CCC=CCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0029792
KNApSAcK ID	C00044147
FooDB ID	FDB000999
DrugBank ID
ChEBI ID
Pubchem Compound ID	162876345
PlantCyc ID
UNPD ID	UNPD190188
Coconut ID	CNP0141543
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	28
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	572.91
Computed dipole moment(dipole)	5.962
Total solvent accessible surface area (SASA)	1248.81
Hydrophobic component of SASA (FOSA)	1146.55
Hydrophilic component of SASA (FISA)	61.667
Pie component of the SASA (PISA)	40.597
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2253.41
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0157723
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.665622
Predicted polarizability in cubic angstroms (QPpolrz)	66.436
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.795
Predicted octanol/gas partition coefficient (QPlogPoct)	24.34
Predicted water/gas partition coefficient (QPlogPw)	4.139
Predicted octanol/water partition coefficient (QPlogPo/w)	10.208
Predicted aqueous solubility (QPlogS)	-11.659
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.969
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.136
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2577.01
Predicted brain/blood partition coefficient (QPlogBB)	-2.052
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1376.32
Predicted skin permeability, log Kp (QPlogKp)	0.175
PM3 calculated ionization potential (IP(ev))	9.991
PM3 calculated electron affinity (EA(eV))	0.432
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.098
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	66.233
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL