Compound ID	CDAMM01669
Common name	Muricin C
IUPAC name	4-[2-hydroxy-14-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₄O₇

Experimental data

Retention time	11.7
Adduct	[M+K]+
Actual mz	635.422
Theoretical mz	635.428
Error	9.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3892

Identifiers and class information

Inchi key	PSEVENSSBONHMB-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCCCCCCCCC2OC(CC2)C(O)CCC(O)C(O)CCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0036976
KNApSAcK ID	C00046175
FooDB ID	FDB015947
DrugBank ID
ChEBI ID
Pubchem Compound ID	75069706
PlantCyc ID
UNPD ID	UNPD12939
Coconut ID	CNP0192496
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)	30
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	596.886
Computed dipole moment(dipole)	5.707
Total solvent accessible surface area (SASA)	1235.82
Hydrophobic component of SASA (FOSA)	1016.36
Hydrophilic component of SASA (FISA)	187.607
Pie component of the SASA (PISA)	31.852
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2234.98
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.014574
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0186111
Globularity descriptor (glob)	0.668947
Predicted polarizability in cubic angstroms (QPpolrz)	64.331
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.266
Predicted octanol/gas partition coefficient (QPlogPoct)	32.401
Predicted water/gas partition coefficient (QPlogPw)	14.754
Predicted octanol/water partition coefficient (QPlogPo/w)	6.64
Predicted aqueous solubility (QPlogS)	-8.985
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.811
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.041
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	164.749
Predicted brain/blood partition coefficient (QPlogBB)	-4.04
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.441
Predicted skin permeability, log Kp (QPlogKp)	-1.985
PM3 calculated ionization potential (IP(ev))	10.466
PM3 calculated electron affinity (EA(eV))	0.307
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.824
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.587
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)	127.493
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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