Compound ID	CDAMM01237
Common name	Reticulacinone
IUPAC name	4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₂O₇

Experimental data

Retention time	16.24
Adduct	[M+H]+
Actual mz	595.456
Theoretical mz	595.457
Error	1.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8868

Identifiers and class information

Inchi key	VYMYUDBNVNOBII-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCCC(=O)CCCC(O)C2OC(CC2)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0041213
KNApSAcK ID	C00044291
FooDB ID	FDB021112
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385440
PlantCyc ID
UNPD ID	UNPD123169
Coconut ID	CNP0176413
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	594.871
Computed dipole moment(dipole)	6.964
Total solvent accessible surface area (SASA)	1081.58
Hydrophobic component of SASA (FOSA)	897.041
Hydrophilic component of SASA (FISA)	172.154
Pie component of the SASA (PISA)	12.39
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2083.34
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.8
Free energy of solvation of dipole (dip^2/V)	0.0232766
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0188965
Globularity descriptor (glob)	0.729365
Predicted polarizability in cubic angstroms (QPpolrz)	58.719
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.088
Predicted octanol/gas partition coefficient (QPlogPoct)	29.627
Predicted water/gas partition coefficient (QPlogPw)	13.197
Predicted octanol/water partition coefficient (QPlogPo/w)	5.902
Predicted aqueous solubility (QPlogS)	-6.498
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.733
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.97
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	230.866
Predicted brain/blood partition coefficient (QPlogBB)	-3.342
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	101.442
Predicted skin permeability, log Kp (QPlogKp)	-1.864
PM3 calculated ionization potential (IP(ev))	10.464
PM3 calculated electron affinity (EA(eV))	0.332
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.543
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.885
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)	133.046
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)	2

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
P35408	PTGER4	Prostanoid EP4 receptor	T18876	SEA
P40189	IL6ST	Interleukin-6 receptor subunit beta	T93440	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
T18876	DI0037	Asthma	[ICD-11: CA23]	P35408	PTGER4
T18876	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P35408	PTGER4
T18876	DI0264	Migraine	[ICD-11: 8A80]	P35408	PTGER4
T18876	DI0303	Non-small-cell lung cancer	[ICD-11: 2C25]	P35408	PTGER4
T18876	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35408	PTGER4
T18876	DI0360	Rectum cancer	[ICD-11: 2B92]	P35408	PTGER4
T18876	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35408	PTGER4
T18876	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P35408	PTGER4
T93440	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P40189	IL6ST