Compound ID	CDAMM01341
Common name	Otivarin
IUPAC name	3-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-one
Molecular formula	C₃₇H₆₈O₈

Experimental data

Retention time	24.28
Adduct	[M+H]+
Actual mz	641.502
Theoretical mz	641.498
Error	6.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3412

Identifiers and class information

Inchi key	BIXWLUMDIFSPDE-JMCKOFESNA-N
Smiles	O=C1OC(C)C(O)C1CCCCCCCCCC2OC(CC2)C(O)CCC(O)C3OC(CC3)C(O)CCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00044273
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163056802
PlantCyc ID
UNPD ID	UNPD13495
Coconut ID	CNP0343223
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)	29
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.939
Computed dipole moment(dipole)	10.022
Total solvent accessible surface area (SASA)	1284.12
Hydrophobic component of SASA (FOSA)	1093.4
Hydrophilic component of SASA (FISA)	190.715
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2340.94
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0429037
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0205588
Globularity descriptor (glob)	0.663977
Predicted polarizability in cubic angstroms (QPpolrz)	68.909
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.191
Predicted octanol/gas partition coefficient (QPlogPoct)	35.296
Predicted water/gas partition coefficient (QPlogPw)	16.57
Predicted octanol/water partition coefficient (QPlogPo/w)	6.531
Predicted aqueous solubility (QPlogS)	-9.367
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.935
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.969
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	153.938
Predicted brain/blood partition coefficient (QPlogBB)	-4.068
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	65.459
Predicted skin permeability, log Kp (QPlogKp)	-2.25
PM3 calculated ionization potential (IP(ev))	10.44
PM3 calculated electron affinity (EA(eV))	-1.048
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.804
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.421
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)	135.295
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
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
Q9BV23	ABHD6	Monoacylglycerol lipase ABHD6	T81452	SEA
Q8NCG7	DAGLB	Sn1-specific diacylglycerol lipase beta	T15509	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