Compound ID	CDAMM00368
Common name	p-Cymene
IUPAC name	1-methyl-4-propan-2-ylbenzene
Molecular formula	C₁₀H₁₄

Experimental data

Retention time	12.992
Adduct	[M+H]+
Actual mz	135.121
Theoretical mz	135.117
Error	30.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.69

Identifiers and class information

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

Plant source

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Phyllanthus urinaria L.

External sources

HMDB ID	HMDB0005805
KNApSAcK ID	C00003040
FooDB ID	FDB017358
DrugBank ID
ChEBI ID	CHEBI:28768
Pubchem Compound ID	7463
PlantCyc ID
UNPD ID	UNPD1860
Coconut ID
LipidMAPS ID	LMPR0102090014
NANPDB ID	NANPDB_268

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	134.221
Computed dipole moment(dipole)	0.064
Total solvent accessible surface area (SASA)	384.512
Hydrophobic component of SASA (FOSA)	254.936
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	129.576
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	608.782
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	6.8e-06
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.903433
Predicted polarizability in cubic angstroms (QPpolrz)	18.805
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.805
Predicted octanol/gas partition coefficient (QPlogPoct)	5.153
Predicted water/gas partition coefficient (QPlogPw)	0.481
Predicted octanol/water partition coefficient (QPlogPo/w)	3.668
Predicted aqueous solubility (QPlogS)	-3.719
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.153
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.713
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.702
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.967
PM3 calculated ionization potential (IP(ev))	9.291
PM3 calculated electron affinity (EA(eV))	-0.367
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.343
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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
P14679	TYR	Tyrosinase	T97035	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q16637	SMN2	Survival motor neuron protein	T71907	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA
Q9C000	NLRP1	NLR pyrin domain containing 1	T86910	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T71907	DI0279	Muscular atrophy	[ICD-11: 8B61]	Q16637	SMN2