Compound ID	CDAMM00476
Common name	Ipomeatetrahydrofuran
IUPAC name	1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one
Molecular formula	C₁₅H₂₈O₃

Experimental data

Retention time	13.52
Adduct	[M+H]+
Actual mz	257.212
Theoretical mz	257.211
Error	2.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3019

Identifiers and class information

Inchi key	NQUGBBCWSQRMST-UHFFFAOYNA-N
Smiles	O=C(CC(C)C)CC1(OC(CC1)C(C)CCO)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0040904
KNApSAcK ID
FooDB ID	FDB020740
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752981
PlantCyc ID
UNPD ID	UNPD50135
Coconut ID	CNP0390952
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	256.384
Computed dipole moment(dipole)	2.987
Total solvent accessible surface area (SASA)	537.048
Hydrophobic component of SASA (FOSA)	453.546
Hydrophilic component of SASA (FISA)	83.502
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	965.577
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.45
Free energy of solvation of dipole (dip^2/V)	0.0092389
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.008286
Globularity descriptor (glob)	0.879717
Predicted polarizability in cubic angstroms (QPpolrz)	27.352
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.106
Predicted octanol/gas partition coefficient (QPlogPoct)	12.111
Predicted water/gas partition coefficient (QPlogPw)	5.663
Predicted octanol/water partition coefficient (QPlogPo/w)	2.917
Predicted aqueous solubility (QPlogS)	-3.189
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.714
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.478
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1599.75
Predicted brain/blood partition coefficient (QPlogBB)	-0.638
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	822.066
Predicted skin permeability, log Kp (QPlogKp)	-2.29
PM3 calculated ionization potential (IP(ev))	10.539
PM3 calculated electron affinity (EA(eV))	-0.718
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.066
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)	51.013
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names