Compound ID	CDAMM01386
Common name	1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
IUPAC name	1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one
Molecular formula	C₁₅H₂₄O₄

Experimental data

Retention time	10.07
Adduct	[2M+H]+
Actual mz	537.338
Theoretical mz	537.341
Error	7.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2964

Identifiers and class information

Inchi key	PRLJTIPWGNRUNG-UHFFFAOYNA-N
Smiles	O=C(C1=COC=C1)CCC(C)CC(O)C(O)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0038153
KNApSAcK ID	C00011470
FooDB ID	FDB017381
DrugBank ID
ChEBI ID
Pubchem Compound ID	47945
PlantCyc ID
UNPD ID	UNPD36944
Coconut ID	CNP0109035
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)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	268.352
Computed dipole moment(dipole)	5.023
Total solvent accessible surface area (SASA)	539.66
Hydrophobic component of SASA (FOSA)	319.242
Hydrophilic component of SASA (FISA)	93.795
Pie component of the SASA (PISA)	126.624
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	954.487
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.9
Free energy of solvation of dipole (dip^2/V)	0.0264308
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0154613
Globularity descriptor (glob)	0.868743
Predicted polarizability in cubic angstroms (QPpolrz)	26.833
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.145
Predicted octanol/gas partition coefficient (QPlogPoct)	14.554
Predicted water/gas partition coefficient (QPlogPw)	9.052
Predicted octanol/water partition coefficient (QPlogPo/w)	2.135
Predicted aqueous solubility (QPlogS)	-2.141
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.686
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.26
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1277.75
Predicted brain/blood partition coefficient (QPlogBB)	-0.868
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	644.772
Predicted skin permeability, log Kp (QPlogKp)	-1.842
PM3 calculated ionization potential (IP(ev))	9.735
PM3 calculated electron affinity (EA(eV))	0.389
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.313
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.045
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)	74.676
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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