Compound ID	CDAMM00320
Common name	3-Hydroxy-carbofuran
IUPAC name	(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
Molecular formula	C₁₂H₁₅NO₄

Experimental data

Retention time	9.041
Adduct	[M+H]+
Actual mz	238.108
Theoretical mz	238.107
Error	3.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.08

Identifiers and class information

Inchi key	RHSUJRQZTQNSLL-UHFFFAOYNA-N
Smiles	OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O
Superclass	Organoheterocyclic compounds
Class	Coumarans

Plant source

Pedalium murex L.

External sources

HMDB ID	HMDB0032775
KNApSAcK ID
FooDB ID	FDB010745
DrugBank ID
ChEBI ID
Pubchem Compound ID	27975
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	237.255
Computed dipole moment(dipole)	1.903
Total solvent accessible surface area (SASA)	467.952
Hydrophobic component of SASA (FOSA)	251.795
Hydrophilic component of SASA (FISA)	93.893
Pie component of the SASA (PISA)	122.263
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	793.431
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0045644
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0164706
Globularity descriptor (glob)	0.885734
Predicted polarizability in cubic angstroms (QPpolrz)	25.483
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.634
Predicted octanol/gas partition coefficient (QPlogPoct)	13.809
Predicted water/gas partition coefficient (QPlogPw)	10.172
Predicted octanol/water partition coefficient (QPlogPo/w)	1.441
Predicted aqueous solubility (QPlogS)	-2.744
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.378
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.964
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1275.01
Predicted brain/blood partition coefficient (QPlogBB)	-0.355
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	643.274
Predicted skin permeability, log Kp (QPlogKp)	-2.627
PM3 calculated ionization potential (IP(ev))	9.144
PM3 calculated electron affinity (EA(eV))	0.073
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.277
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.969
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)	78.722
Number of nitrogen and oxygen atoms (#NandO)	5
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
P22303	ACHE	Acetylcholinesterase	T30082	SEA
P06276	BCHE	Butyrylcholinesterase	T99799	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE