Compound ID	CDAMM01062
Common name	Muricoreacin
IUPAC name	2-methyl-4-[2,5,6-trihydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-2H-furan-5-one
Molecular formula	C₃₅H₆₄O₉

Experimental data

Retention time	15.71
Adduct	[M+NH4]+
Actual mz	646.481
Theoretical mz	646.489
Error	12.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5597

Identifiers and class information

Inchi key	VYEJYURNQIJVJU-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCC(O)C(O)CCCC2OC(CC2)C(O)CCC(O)C(O)CCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032086
KNApSAcK ID	C00042751
FooDB ID	FDB008802
DrugBank ID
ChEBI ID
Pubchem Compound ID	10258454
PlantCyc ID
UNPD ID	UNPD127307
Coconut ID	CNP0139397
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)	32
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	628.885
Computed dipole moment(dipole)	8.964
Total solvent accessible surface area (SASA)	1236.61
Hydrophobic component of SASA (FOSA)	958.138
Hydrophilic component of SASA (FISA)	255.632
Pie component of the SASA (PISA)	22.842
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2250.94
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.9
Free energy of solvation of dipole (dip^2/V)	0.0356957
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.029514
Globularity descriptor (glob)	0.671697
Predicted polarizability in cubic angstroms (QPpolrz)	63.599
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.212
Predicted octanol/gas partition coefficient (QPlogPoct)	37.464
Predicted water/gas partition coefficient (QPlogPw)	20.994
Predicted octanol/water partition coefficient (QPlogPo/w)	4.491
Predicted aqueous solubility (QPlogS)	-7.18
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.98
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.953
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	37.303
Predicted brain/blood partition coefficient (QPlogBB)	-5.142
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	14.144
Predicted skin permeability, log Kp (QPlogKp)	-3.078
PM3 calculated ionization potential (IP(ev))	10.369
PM3 calculated electron affinity (EA(eV))	0.255
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.021
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	55.457
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)	168.469
Number of nitrogen and oxygen atoms (#NandO)	9
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names