Compound ID	CDAMM01437
Common name	20,23-cis-Bullatalicinone
IUPAC name	5-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
Molecular formula	C₃₇H₆₆O₈

Experimental data

Retention time	20.46
Adduct	[M+H]+
Actual mz	639.492
Theoretical mz	639.483
Error	13.49
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4331

Identifiers and class information

Inchi key	WAZNHZWSJGMXPS-UHFFFAOYNA-N
Smiles	O=C(C)CC1C(=O)OC(CCCCCCCC2OC(CC2)C(O)CCC(O)C3OC(CC3)C(O)CCCCCCCCCC)C1
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

External sources

HMDB ID	HMDB0034628
KNApSAcK ID	C00044115
FooDB ID	FDB013150
DrugBank ID
ChEBI ID
Pubchem Compound ID	3086646
PlantCyc ID
UNPD ID	UNPD116561
Coconut ID	CNP0189403
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)	28
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	638.924
Computed dipole moment(dipole)	4.379
Total solvent accessible surface area (SASA)	1281.23
Hydrophobic component of SASA (FOSA)	1071.19
Hydrophilic component of SASA (FISA)	210.033
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2325.37
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	13.5
Free energy of solvation of dipole (dip^2/V)	0.0082462
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0182502
Globularity descriptor (glob)	0.662522
Predicted polarizability in cubic angstroms (QPpolrz)	68.929
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.997
Predicted octanol/gas partition coefficient (QPlogPoct)	33.646
Predicted water/gas partition coefficient (QPlogPw)	15.746
Predicted octanol/water partition coefficient (QPlogPo/w)	6.348
Predicted aqueous solubility (QPlogS)	-9.489
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.846
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.993
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	100.963
Predicted brain/blood partition coefficient (QPlogBB)	-4.314
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	41.492
Predicted skin permeability, log Kp (QPlogKp)	-2.702
PM3 calculated ionization potential (IP(ev))	10.515
PM3 calculated electron affinity (EA(eV))	-0.465
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.806
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.066
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)	144.666
Number of nitrogen and oxygen atoms (#NandO)	8
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	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
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
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