Compound ID	CDAMM02785
Common name	Moluccensin E
IUPAC name	[6-(furan-3-yl)-13-hydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylbutanoate
Molecular formula	C₃₆H₄₆O₁₂

Experimental data

Retention time	13.57
Adduct	[M+H]+
Actual mz	671.304
Theoretical mz	671.306
Error	3.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1127

Identifiers and class information

Inchi key	UBIMVMXJRZDHMZ-UHFFFAOYNA-N
Smiles	O=C1OC(C2=COC=C2)C3(C(=C4C(=O)C5(O)C(OC(=O)C(C)C)C6(C)CC5(OC(=O)C(C)CC)C(C)(C4CC3)C6C(O)C(=O)OC)C1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00048013
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75033997
PlantCyc ID
UNPD ID	UNPD78542
Coconut ID	CNP0318370
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	9
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	670.752
Computed dipole moment(dipole)	3.702
Total solvent accessible surface area (SASA)	849.562
Hydrophobic component of SASA (FOSA)	585.063
Hydrophilic component of SASA (FISA)	156.788
Pie component of the SASA (PISA)	107.711
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1849.16
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	13.95
Free energy of solvation of dipole (dip^2/V)	0.0074125
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0232217
Globularity descriptor (glob)	0.857604
Predicted polarizability in cubic angstroms (QPpolrz)	63.099
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.104
Predicted octanol/gas partition coefficient (QPlogPoct)	32.044
Predicted water/gas partition coefficient (QPlogPw)	18.247
Predicted octanol/water partition coefficient (QPlogPo/w)	4.037
Predicted aqueous solubility (QPlogS)	-5.065
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.693
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.35
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	322.91
Predicted brain/blood partition coefficient (QPlogBB)	-1.4
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	145.789
Predicted skin permeability, log Kp (QPlogKp)	-3.166
PM3 calculated ionization potential (IP(ev))	9.567
PM3 calculated electron affinity (EA(eV))	0.646
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.51
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.572
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)	192.759
Number of nitrogen and oxygen atoms (#NandO)	12
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
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60693	DI0304	Non-specific cutaneous vascular symptom	[ICD-11: ME64]	P41145	OPRK1
T60693	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41145	OPRK1
T60693	DI0349	Pruritus	[ICD-11: EC90]	P41145	OPRK1