Compound ID	CDAMM00722
Common name	Benzofuran
IUPAC name	1-benzofuran
Molecular formula	C₈H₆O

Experimental data

Retention time	14.33
Adduct	[M+H]+
Actual mz	119.048
Theoretical mz	119.049
Error	8.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7282

Identifiers and class information

Inchi key	IANQTJSKSUMEQM-UHFFFAOYSA-N
Smiles	O1C=CC=2C=CC=CC12
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032929
KNApSAcK ID
FooDB ID	FDB010914
DrugBank ID	DB04179
ChEBI ID	CHEBI:35260
Pubchem Compound ID	9223
PlantCyc ID
UNPD ID	UNPD15143
Coconut ID	CNP0281508
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	118.135
Computed dipole moment(dipole)	0.947
Total solvent accessible surface area (SASA)	288.161
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	288.161
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	440.526
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0020371
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.971651
Predicted polarizability in cubic angstroms (QPpolrz)	14.228
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.845
Predicted octanol/gas partition coefficient (QPlogPoct)	4.254
Predicted water/gas partition coefficient (QPlogPw)	2.865
Predicted octanol/water partition coefficient (QPlogPo/w)	2.602
Predicted aqueous solubility (QPlogS)	-2.857
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.593
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.365
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.037
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.504
PM3 calculated ionization potential (IP(ev))	8.943
PM3 calculated electron affinity (EA(eV))	0.215
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.237
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)	8.982
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
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1