Compound ID	CDAMM00942
Common name	Dictagymnin
IUPAC name	1-(3-methylbut-2-enoxy)-4-prop-2-enylbenzene
Molecular formula	C₁₄H₁₈O

Experimental data

Retention time	15.67
Adduct	[M+H]+
Actual mz	203.145
Theoretical mz	203.143
Error	8.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.664

Identifiers and class information

Inchi key	UCSGFTQHJDOIND-UHFFFAOYSA-N
Smiles	O(C1=CC=C(C=C1)CC=C)CC=C(C)C
Superclass	Benzenoids
Class	Phenol ethers

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039274
KNApSAcK ID	C00030124
FooDB ID	FDB018819
DrugBank ID
ChEBI ID
Pubchem Compound ID	85845705
PlantCyc ID
UNPD ID	UNPD143384
Coconut ID	CNP0295912
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	202.296
Computed dipole moment(dipole)	1.63
Total solvent accessible surface area (SASA)	516.856
Hydrophobic component of SASA (FOSA)	316.019
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	200.837
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	846.79
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0031358
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.83749
Predicted polarizability in cubic angstroms (QPpolrz)	26.442
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.346
Predicted octanol/gas partition coefficient (QPlogPoct)	8.113
Predicted water/gas partition coefficient (QPlogPw)	1.965
Predicted octanol/water partition coefficient (QPlogPo/w)	4.569
Predicted aqueous solubility (QPlogS)	-5.986
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.986
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.119
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.482
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.332
PM3 calculated ionization potential (IP(ev))	8.984
PM3 calculated electron affinity (EA(eV))	-0.329
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.663
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)	7.634
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q03181	PPARD	Peroxisome proliferator-activated receptor delta	T36557	SEA
Q86VL8	SLC47A2	Multidrug and toxin extrusion protein 2	T78127	SEA
O15269	SPTLC1	Serine palmitoyltransferase	T30817	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA
P04271	S100B	S100 calcium-binding protein B	T87206	SEA
P21673	SAT1	Solute carrier family 38 member 1	T30844	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T36557	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	Q03181	PPARD
T36557	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q03181	PPARD
T30817	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	O15269	SPTLC1
T87206	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P04271	S100B