Compound ID	CDAMM00793
Common name	Myristicin
IUPAC name	4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Molecular formula	C₁₁H₁₂O₃

Experimental data

Retention time	19.23
Adduct	[M+H]+
Actual mz	193.085
Theoretical mz	193.086
Error	4.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2734

Identifiers and class information

Inchi key	BNWJOHGLIBDBOB-UHFFFAOYSA-N
Smiles	O(C=1C=C(C=C2OCOC12)CC=C)C
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035873
KNApSAcK ID	C00002762
FooDB ID	FDB014654
DrugBank ID
ChEBI ID	CHEBI:68234
Pubchem Compound ID	4276
PlantCyc ID
UNPD ID	UNPD109402
Coconut ID	CNP0188030
LipidMAPS ID
NANPDB ID	NANPDB_4197

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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	192.214
Computed dipole moment(dipole)	2.55
Total solvent accessible surface area (SASA)	389.748
Hydrophobic component of SASA (FOSA)	277.208
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	112.54
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	652.931
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0099605
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.933882
Predicted polarizability in cubic angstroms (QPpolrz)	19.125
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.429
Predicted octanol/gas partition coefficient (QPlogPoct)	6.591
Predicted water/gas partition coefficient (QPlogPw)	2.977
Predicted octanol/water partition coefficient (QPlogPo/w)	2.123
Predicted aqueous solubility (QPlogS)	-2.68
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.68
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.139
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.282
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.835
PM3 calculated ionization potential (IP(ev))	8.865
PM3 calculated electron affinity (EA(eV))	-0.157
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.216
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)	27.03
Number of nitrogen and oxygen atoms (#NandO)	3
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
P28335	HTR2C	Serotonin 2c (5-HT2c) receptor	T83813	SEA
P41595	HTR2B	Serotonin 2b (5-HT2b) receptor	T31204	SEA
Q7Z2W7	TRPM8	Transient receptor potential cation channel subfamily M member 8	T41955	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83813	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P28335	HTR2C
T83813	DI0264	Migraine	[ICD-11: 8A80]	P28335	HTR2C
T83813	DI0308	Obesity	[ICD-11: 5B80-5B81]	P28335	HTR2C
T83813	DI0324	Pain	[ICD-11: MG30-MG3Z]	P28335	HTR2C
T83813	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28335	HTR2C
T31204	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P41595	HTR2B
T31204	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41595	HTR2B
T31204	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P41595	HTR2B
T31204	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P41595	HTR2B
T41955	DI0422	Upper respiratory tract disorder	[ICD-11: CA0Z]	Q7Z2W7	TRPM8
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB