Compound ID	CDAMM00966
Common name	Cuminaldehyde
IUPAC name	4-propan-2-ylbenzaldehyde
Molecular formula	C₁₀H₁₂O

Experimental data

Retention time	19.28
Adduct	[M+H]+
Actual mz	149.096
Theoretical mz	149.096
Error	1.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9712

Identifiers and class information

Inchi key	WTWBUQJHJGUZCY-UHFFFAOYSA-N
Smiles	O=CC1=CC=C(C=C1)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0002214
KNApSAcK ID	C00003039
FooDB ID	FDB008724
DrugBank ID
ChEBI ID	CHEBI:28671
Pubchem Compound ID	326
PlantCyc ID
UNPD ID	UNPD164911
Coconut ID	CNP0195353
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	148.204
Computed dipole moment(dipole)	4.169
Total solvent accessible surface area (SASA)	387.808
Hydrophobic component of SASA (FOSA)	184.37
Hydrophilic component of SASA (FISA)	77.274
Pie component of the SASA (PISA)	126.164
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	617.308
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0281599
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.9041
Predicted polarizability in cubic angstroms (QPpolrz)	18.471
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.423
Predicted octanol/gas partition coefficient (QPlogPoct)	6.849
Predicted water/gas partition coefficient (QPlogPw)	3.565
Predicted octanol/water partition coefficient (QPlogPo/w)	1.892
Predicted aqueous solubility (QPlogS)	-1.93
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.652
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.685
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1832.79
Predicted brain/blood partition coefficient (QPlogBB)	-0.187
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	952.233
Predicted skin permeability, log Kp (QPlogKp)	-2.307
PM3 calculated ionization potential (IP(ev))	9.864
PM3 calculated electron affinity (EA(eV))	0.526
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.21
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.428
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)	37.242
Number of nitrogen and oxygen atoms (#NandO)	1
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
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P62508	ESRRG	Estrogen-related receptor gamma	T59875	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR