Compound ID	CDAMM01155
Common name	(??)-Anisoxide
IUPAC name	2,2,3-trimethyl-5-prop-1-enyl-3H-1-benzofuran
Molecular formula	C₁₄H₁₈O

Experimental data

Retention time	23.02
Adduct	[M+H]+
Actual mz	203.143
Theoretical mz	203.143
Error	0.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9867

Identifiers and class information

Inchi key	YXEPEHFXXORWGP-WAYWQWQTNA-N
Smiles	O1C2=CC=C(C=CC)C=C2C(C)C1(C)C
Superclass	Organoheterocyclic compounds
Class	Coumarans

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0030572
KNApSAcK ID	C00044076
FooDB ID	FDB002460
DrugBank ID
ChEBI ID
Pubchem Compound ID	71439274
PlantCyc ID
UNPD ID	UNPD166095
Coconut ID	CNP0264470
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	202.296
Computed dipole moment(dipole)	1.85
Total solvent accessible surface area (SASA)	472.027
Hydrophobic component of SASA (FOSA)	342.745
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	129.282
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	791.515
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0043246
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.876673
Predicted polarizability in cubic angstroms (QPpolrz)	26.115
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.489
Predicted octanol/gas partition coefficient (QPlogPoct)	8.136
Predicted water/gas partition coefficient (QPlogPw)	2.253
Predicted octanol/water partition coefficient (QPlogPo/w)	3.879
Predicted aqueous solubility (QPlogS)	-5.411
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.411
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.144
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.535
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.968
PM3 calculated ionization potential (IP(ev))	8.562
PM3 calculated electron affinity (EA(eV))	0.004
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.673
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)	7.835
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P51787	KCNQ1	Voltage-gated potassium channel subunit Kv7.1	T49526	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T49526	DI0190	Hypertension	[ICD-11: BA00-BA04]	P51787	KCNQ1
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3