Compound ID	CDAMM02786
Common name	Moluccensin F
IUPAC name	[6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-13-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] 2-methylpropanoate
Molecular formula	C₃₅H₄₄O₁₁

Experimental data

Retention time	4.32
Adduct	[M+H]+
Actual mz	641.305
Theoretical mz	641.295
Error	14.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8693

Identifiers and class information

Inchi key	VJMHADLAWFGIAM-NPDRJPCDNA-N
Smiles	O=C(OC)CC1C2(C)CC3(O)C(OC(=O)C(C)C)(C(=O)C4=C5CC(=O)OC(C6=COC=C6)C5(C)CCC4C13C)C2OC(=O)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00048014
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75033998
PlantCyc ID
UNPD ID	UNPD192679
Coconut ID	CNP0151332
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)	7
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.726
Computed dipole moment(dipole)	5.385
Total solvent accessible surface area (SASA)	826.422
Hydrophobic component of SASA (FOSA)	595.989
Hydrophilic component of SASA (FISA)	139.098
Pie component of the SASA (PISA)	91.335
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1792.48
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12.25
Free energy of solvation of dipole (dip^2/V)	0.0161777
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0148229
Globularity descriptor (glob)	0.863507
Predicted polarizability in cubic angstroms (QPpolrz)	61.959
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.168
Predicted octanol/gas partition coefficient (QPlogPoct)	29.339
Predicted water/gas partition coefficient (QPlogPw)	15.262
Predicted octanol/water partition coefficient (QPlogPo/w)	4.525
Predicted aqueous solubility (QPlogS)	-5.404
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.797
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.176
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	475.153
Predicted brain/blood partition coefficient (QPlogBB)	-1.102
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	221.333
Predicted skin permeability, log Kp (QPlogKp)	-3.089
PM3 calculated ionization potential (IP(ev))	9.492
PM3 calculated electron affinity (EA(eV))	0.664
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.706
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.436
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)	172.37
Number of nitrogen and oxygen atoms (#NandO)	11
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