Compound ID	CDAMM01245
Common name	Jetein
IUPAC name	3-[8,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
Molecular formula	C₃₅H₆₆O₇

Experimental data

Retention time	22.09
Adduct	[M+H]+
Actual mz	599.492
Theoretical mz	599.488
Error	6.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3462

Identifiers and class information

Inchi key	BQIZTMIRSIOPPW-ADCWYCTDNA-N
Smiles	O=C1OC(C)C(O)C1CCCCCCCC(O)CCCCC(O)C2OC(CC2)C(O)CCCCCCCCCCCC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00044209
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85130689
PlantCyc ID
UNPD ID	UNPD164211
Coconut ID	CNP0237244
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	598.902
Computed dipole moment(dipole)	1.915
Total solvent accessible surface area (SASA)	1249.96
Hydrophobic component of SASA (FOSA)	1050.08
Hydrophilic component of SASA (FISA)	199.877
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2250.08
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0016299
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0184006
Globularity descriptor (glob)	0.664358
Predicted polarizability in cubic angstroms (QPpolrz)	64.631
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.395
Predicted octanol/gas partition coefficient (QPlogPoct)	32.3
Predicted water/gas partition coefficient (QPlogPw)	14.655
Predicted octanol/water partition coefficient (QPlogPo/w)	6.607
Predicted aqueous solubility (QPlogS)	-9.231
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.722
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.963
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	126.027
Predicted brain/blood partition coefficient (QPlogBB)	-4.264
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	52.73
Predicted skin permeability, log Kp (QPlogKp)	-2.323
PM3 calculated ionization potential (IP(ev))	10.381
PM3 calculated electron affinity (EA(eV))	-0.788
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.859
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.311
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)	128.553
Number of nitrogen and oxygen atoms (#NandO)	7
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
P43116	PTGER2	Prostanoid EP2 receptor	T38529	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
T38529	DI0003	Abortion	[ICD-11: JA00]	P43116	PTGER2
T38529	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43116	PTGER2
T38529	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P43116	PTGER2
T38529	DI0166	Glaucoma	[ICD-11: 9C61]	P43116	PTGER2
T38529	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43116	PTGER2
T38529	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P43116	PTGER2
T38529	DI0413	Transplant rejection	[ICD-11: NE84]	P43116	PTGER2