Compound ID	CDAMM01206
Common name	Diepomuricanin A
IUPAC name	4-[12-[3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₂O₄

Experimental data

Retention time	16.55
Adduct	[M+H]+
Actual mz	547.467
Theoretical mz	547.472
Error	10.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4439

Identifiers and class information

Inchi key	MYTQYFDNFPLMAI-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC2OC2CCC3OC3CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0040921
KNApSAcK ID	C00044144
FooDB ID	FDB020760
DrugBank ID
ChEBI ID
Pubchem Compound ID	73826292
PlantCyc ID
UNPD ID	UNPD166158
Coconut ID	CNP0277089
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.872
Computed dipole moment(dipole)	6.731
Total solvent accessible surface area (SASA)	1156.47
Hydrophobic component of SASA (FOSA)	1079.83
Hydrophilic component of SASA (FISA)	45.045
Pie component of the SASA (PISA)	31.604
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2121.07
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0213621
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.690343
Predicted polarizability in cubic angstroms (QPpolrz)	61.696
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.765
Predicted octanol/gas partition coefficient (QPlogPoct)	22.867
Predicted water/gas partition coefficient (QPlogPw)	3.963
Predicted octanol/water partition coefficient (QPlogPo/w)	9.449
Predicted aqueous solubility (QPlogS)	-10.072
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.416
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.693
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3704.57
Predicted brain/blood partition coefficient (QPlogBB)	-1.694
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2037.46
Predicted skin permeability, log Kp (QPlogKp)	0.354
PM3 calculated ionization potential (IP(ev))	10.611
PM3 calculated electron affinity (EA(eV))	0.454
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.757
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)	64.182
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
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	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
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T59929	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P19971	TYMP
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2