Compound ID	CDAMM00472
Common name	Ipomoeamarone;(+)-Ngaione
IUPAC name	1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one
Molecular formula	C₁₅H₂₂O₃

Experimental data

Retention time	10.2
Adduct	[M+H]+
Actual mz	251.167
Theoretical mz	251.164
Error	10.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.787

Identifiers and class information

Inchi key	WOFDWNOSFDVCDF-PVRQQBJHNA-N
Smiles	O=C(CC(C)C)CC1(OC(C2=COC=C2)CC1)C
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00003152
FooDB ID	FDB001524
DrugBank ID
ChEBI ID	CHEBI:5955
Pubchem Compound ID	99899
PlantCyc ID
UNPD ID	UNPD170892
Coconut ID	CNP0161705
LipidMAPS ID	LMPR0103020001
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	250.337
Computed dipole moment(dipole)	5.243
Total solvent accessible surface area (SASA)	519.183
Hydrophobic component of SASA (FOSA)	372.358
Hydrophilic component of SASA (FISA)	19.546
Pie component of the SASA (PISA)	127.279
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	903.961
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.25
Free energy of solvation of dipole (dip^2/V)	0.0304087
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.870853
Predicted polarizability in cubic angstroms (QPpolrz)	28.67
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.694
Predicted octanol/gas partition coefficient (QPlogPoct)	10.739
Predicted water/gas partition coefficient (QPlogPw)	4.286
Predicted octanol/water partition coefficient (QPlogPo/w)	3.624
Predicted aqueous solubility (QPlogS)	-3.703
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.222
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.229
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6464.68
Predicted brain/blood partition coefficient (QPlogBB)	0.151
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3719.25
Predicted skin permeability, log Kp (QPlogKp)	-1.047
PM3 calculated ionization potential (IP(ev))	9.15
PM3 calculated electron affinity (EA(eV))	-0.616
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.203
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	39.63
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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
P04792	HSPB1	Heat shock protein beta-1	T39921	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
T39921	DI0037	Asthma	[ICD-11: CA23]	P04792	HSPB1