Compound ID	CDAMM01432
Common name	5-Methyl-2-phenyl-2-hexenal
IUPAC name	5-methyl-2-phenylhex-2-enal
Molecular formula	C₁₃H₁₆O

Experimental data

Retention time	19.84
Adduct	[M+H]+
Actual mz	189.129
Theoretical mz	189.127
Error	10.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2732

Identifiers and class information

Inchi key	YURDCJXYOLERLO-LCYFTJDESA-N
Smiles	O=CC(=CCC(C)C)C=1C=CC=CC1
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

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

External sources

HMDB ID	HMDB0031855
KNApSAcK ID
FooDB ID	FDB008539
DrugBank ID
ChEBI ID
Pubchem Compound ID	576026
PlantCyc ID
UNPD ID	UNPD172539
Coconut ID	CNP0264414
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	188.269
Computed dipole moment(dipole)	3.268
Total solvent accessible surface area (SASA)	461.378
Hydrophobic component of SASA (FOSA)	213.936
Hydrophilic component of SASA (FISA)	56.487
Pie component of the SASA (PISA)	190.956
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	765.04
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0139558
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.876794
Predicted polarizability in cubic angstroms (QPpolrz)	23.718
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.054
Predicted octanol/gas partition coefficient (QPlogPoct)	8.379
Predicted water/gas partition coefficient (QPlogPw)	3.6
Predicted octanol/water partition coefficient (QPlogPo/w)	3.053
Predicted aqueous solubility (QPlogS)	-3.262
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.503
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.436
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2885.61
Predicted brain/blood partition coefficient (QPlogBB)	-0.167
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1555.29
Predicted skin permeability, log Kp (QPlogKp)	-1.504
PM3 calculated ionization potential (IP(ev))	9.479
PM3 calculated electron affinity (EA(eV))	0.346
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.134
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)	33.248
Number of nitrogen and oxygen atoms (#NandO)	1
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
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P00390	GSR	Glutathione reductase	T30803	SEA
Q03405	PLAUR	Urokinase plasminogen activator surface receptor	T74363	SEA
Q6DWJ6	GPR139	Probable G-protein coupled receptor 139	T84439	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
T99524	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q96RJ0	TAAR1
T99524	DI0149	Focal/segmental autonomic disorder	[ICD-11: 8D8A]	Q96RJ0	TAAR1
T99524	DI0290	Narcolepsy	[ICD-11: 7A20]	Q96RJ0	TAAR1
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T74363	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q03405	PLAUR
T74363	DI0404	Thrombocytosis	[ICD-11: 3B63]	Q03405	PLAUR
T84439	DI0377	Sex development malformative disorder	[ICD-11: LD2A]	Q6DWJ6	GPR139