Compound ID	CDAMM02346
Common name	alpha-Curcumene
IUPAC name	1-methyl-4-(6-methylhept-5-en-2-yl)benzene
Molecular formula	C₁₅H₂₂

Experimental data

Retention time	9.2
Adduct	[2M+K]+
Actual mz	443.307
Theoretical mz	443.307
Error	0.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3282

Identifiers and class information

Inchi key	VMYXUZSZMNBRCN-UHFFFAOYNA-N
Smiles	C=1C=C(C=CC1C)C(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0059878
KNApSAcK ID	C00003122
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:10225
Pubchem Compound ID	92139
PlantCyc ID
UNPD ID	UNPD183655
Coconut ID	CNP0403286
LipidMAPS ID	LMPR0103060015
NANPDB ID	NANPDB_4946

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	202.339
Computed dipole moment(dipole)	0.437
Total solvent accessible surface area (SASA)	515.184
Hydrophobic component of SASA (FOSA)	388.478
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	126.706
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	871.4
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0002191
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.856408
Predicted polarizability in cubic angstroms (QPpolrz)	27.361
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.16
Predicted octanol/gas partition coefficient (QPlogPoct)	7.965
Predicted water/gas partition coefficient (QPlogPw)	0.007
Predicted octanol/water partition coefficient (QPlogPo/w)	6.213
Predicted aqueous solubility (QPlogS)	-6.886
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.886
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.46
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.97
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.689
PM3 calculated ionization potential (IP(ev))	9.287
PM3 calculated electron affinity (EA(eV))	-0.354
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.978
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P21757	MSR1	Macrophage scavenger receptor types I and II	T50007	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names