Compound ID	CDAMM01748
Common name	2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one
IUPAC name	2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one
Molecular formula	C₁₄H₁₈O₂

Experimental data

Retention time	19
Adduct	[M+H]+
Actual mz	219.139
Theoretical mz	219.138
Error	5.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3924

Identifiers and class information

Inchi key	WZHLEYQOLDOTEY-UHFFFAOYNA-N
Smiles	O=C(C=C(C)C)C(C1=CC=C(C(O)=C1)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0037738
KNApSAcK ID
FooDB ID	FDB016868
DrugBank ID
ChEBI ID
Pubchem Compound ID	91749580
PlantCyc ID
UNPD ID
Coconut ID	CNP0058377
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	218.295
Computed dipole moment(dipole)	3.415
Total solvent accessible surface area (SASA)	495.395
Hydrophobic component of SASA (FOSA)	332.884
Hydrophilic component of SASA (FISA)	67.631
Pie component of the SASA (PISA)	94.88
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	842.793
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0138399
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0055511
Globularity descriptor (glob)	0.871018
Predicted polarizability in cubic angstroms (QPpolrz)	25.912
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.43
Predicted octanol/gas partition coefficient (QPlogPoct)	10.903
Predicted water/gas partition coefficient (QPlogPw)	5.308
Predicted octanol/water partition coefficient (QPlogPo/w)	3.044
Predicted aqueous solubility (QPlogS)	-3.667
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.896
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.072
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2262.32
Predicted brain/blood partition coefficient (QPlogBB)	-0.272
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1195.59
Predicted skin permeability, log Kp (QPlogKp)	-2.048
PM3 calculated ionization potential (IP(ev))	9.041
PM3 calculated electron affinity (EA(eV))	0.085
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.215
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)	43.856
Number of nitrogen and oxygen atoms (#NandO)	2
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
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P10145	CXCL8	Interleukin-8	T22658	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T22658	DI0324	Pain	[ICD-11: MG30-MG3Z]	P10145	CXCL8
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR