Compound ID	CDAMM01822
Common name	Sabadelin
IUPAC name	2-methyl-4-[14-(3-tetradecyloxiran-2-yl)tetradec-11-enyl]-2H-furan-5-one
Molecular formula	C₃₅H₆₂O₃

Experimental data

Retention time	16.78
Adduct	[M+H]+
Actual mz	531.484
Theoretical mz	531.477
Error	12.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5389

Identifiers and class information

Inchi key	LMDZVARATIVDAM-ATJXCDBQNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCC=CCCC2OC2CCCCCCCCCCCCCC)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	HMDB0034033
KNApSAcK ID	C00040180
FooDB ID	FDB012273
DrugBank ID
ChEBI ID
Pubchem Compound ID	163031155
PlantCyc ID
UNPD ID	UNPD67493
Coconut ID	CNP0309753
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	530.873
Computed dipole moment(dipole)	6.591
Total solvent accessible surface area (SASA)	1199.35
Hydrophobic component of SASA (FOSA)	1099.63
Hydrophilic component of SASA (FISA)	61.578
Pie component of the SASA (PISA)	38.146
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2141.53
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0202845
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.669939
Predicted polarizability in cubic angstroms (QPpolrz)	62.578
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.607
Predicted octanol/gas partition coefficient (QPlogPoct)	22.005
Predicted water/gas partition coefficient (QPlogPw)	2.253
Predicted octanol/water partition coefficient (QPlogPo/w)	10.45
Predicted aqueous solubility (QPlogS)	-11.931
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.133
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.055
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2582.02
Predicted brain/blood partition coefficient (QPlogBB)	-1.978
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1379.21
Predicted skin permeability, log Kp (QPlogKp)	0.072
PM3 calculated ionization potential (IP(ev))	9.763
PM3 calculated electron affinity (EA(eV))	0.431
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.351
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)	52.479
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
Q02156	PRKCE	Protein kinase C epsilon	T00895	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
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE