Compound ID	CDAMM01102
Common name	Murisolin
IUPAC name	4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₄O₆

Experimental data

Retention time	19.38
Adduct	[M+H]+
Actual mz	581.477
Theoretical mz	581.477
Error	0.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4381

Identifiers and class information

Inchi key	PYNFAPLXMQHUNR-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCCCCCCCCC(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	HMDB0035183
KNApSAcK ID	C00044124
FooDB ID	FDB013826
DrugBank ID
ChEBI ID
Pubchem Compound ID	14680590
PlantCyc ID
UNPD ID	UNPD133402
Coconut ID	CNP0254139
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)	29
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	580.887
Computed dipole moment(dipole)	4.22
Total solvent accessible surface area (SASA)	1234.14
Hydrophobic component of SASA (FOSA)	1055.91
Hydrophilic component of SASA (FISA)	146.277
Pie component of the SASA (PISA)	31.953
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2217.61
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.8
Free energy of solvation of dipole (dip^2/V)	0.0080315
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0137538
Globularity descriptor (glob)	0.666384
Predicted polarizability in cubic angstroms (QPpolrz)	64.279
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.654
Predicted octanol/gas partition coefficient (QPlogPoct)	29.721
Predicted water/gas partition coefficient (QPlogPw)	11.551
Predicted octanol/water partition coefficient (QPlogPo/w)	7.726
Predicted aqueous solubility (QPlogS)	-9.922
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.238
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.083
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	406.21
Predicted brain/blood partition coefficient (QPlogBB)	-3.38
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	186.834
Predicted skin permeability, log Kp (QPlogKp)	-1.319
PM3 calculated ionization potential (IP(ev))	10.426
PM3 calculated electron affinity (EA(eV))	0.34
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.245
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.956
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)	106.366
Number of nitrogen and oxygen atoms (#NandO)	6
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

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