Compound ID	CDAMM01064
Common name	Trilobalicin
IUPAC name	4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₂O₈

Experimental data

Retention time	24.58
Adduct	[M+H]+
Actual mz	611.449
Theoretical mz	611.451
Error	3.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4391

Identifiers and class information

Inchi key	FTBUPRVFMAYNFL-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCC2OC(CC2)C(O)CCC(O)C3OC(CC3)C(O)CCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0031926
KNApSAcK ID	C00044280
FooDB ID	FDB008614
DrugBank ID
ChEBI ID
Pubchem Compound ID	10371554
PlantCyc ID
UNPD ID	UNPD171224
Coconut ID	CNP0161276
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	27
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	610.87
Computed dipole moment(dipole)	6.707
Total solvent accessible surface area (SASA)	1195.59
Hydrophobic component of SASA (FOSA)	991.515
Hydrophilic component of SASA (FISA)	172.126
Pie component of the SASA (PISA)	31.952
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2193.47
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0205051
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0220811
Globularity descriptor (glob)	0.682867
Predicted polarizability in cubic angstroms (QPpolrz)	64.597
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.415
Predicted octanol/gas partition coefficient (QPlogPoct)	33.627
Predicted water/gas partition coefficient (QPlogPw)	16.889
Predicted octanol/water partition coefficient (QPlogPo/w)	5.803
Predicted aqueous solubility (QPlogS)	-8.167
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.475
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.816
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	231.008
Predicted brain/blood partition coefficient (QPlogBB)	-3.525
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	101.509
Predicted skin permeability, log Kp (QPlogKp)	-1.987
PM3 calculated ionization potential (IP(ev))	10.354
PM3 calculated electron affinity (EA(eV))	0.494
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.527
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.31
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)	133.09
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T62820	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q14416	GRM2
T62820	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q14416	GRM2
T62820	DI0116	Dengue fever	[ICD-11: 1D2Z]	Q14416	GRM2
T62820	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q14416	GRM2
T62820	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	Q14416	GRM2
T62820	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	Q14416	GRM2
T62820	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q14416	GRM2
T62820	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	Q14416	GRM2
T62820	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14416	GRM2