Compound ID	CDAMM02387
Common name	Neocnidilide
IUPAC name	3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Molecular formula	C₁₂H₁₈O₂

Experimental data

Retention time	9.21
Adduct	[M+H]+
Actual mz	195.138
Theoretical mz	195.138
Error	0.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6165

Identifiers and class information

Inchi key	UPJFTVFLSIQQAV-UHFFFAOYNA-N
Smiles	O=C1OC(CCCC)C2C1=CCCC2
Superclass	Organoheterocyclic compounds
Class	Isobenzofurans

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0034450
KNApSAcK ID	C00050889
FooDB ID	FDB003860
DrugBank ID
ChEBI ID	CHEBI:80853
Pubchem Compound ID	5018391
PlantCyc ID
UNPD ID	UNPD141167
Coconut ID	CNP0267388
LipidMAPS ID
NANPDB ID	NANPDB_4228

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	194.273
Computed dipole moment(dipole)	6.337
Total solvent accessible surface area (SASA)	448.368
Hydrophobic component of SASA (FOSA)	354.18
Hydrophilic component of SASA (FISA)	61.714
Pie component of the SASA (PISA)	32.474
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	746.313
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0537996
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.887452
Predicted polarizability in cubic angstroms (QPpolrz)	22.097
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.857
Predicted octanol/gas partition coefficient (QPlogPoct)	8.724
Predicted water/gas partition coefficient (QPlogPw)	3.732
Predicted octanol/water partition coefficient (QPlogPo/w)	2.314
Predicted aqueous solubility (QPlogS)	-2.655
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.023
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.508
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2574.36
Predicted brain/blood partition coefficient (QPlogBB)	-0.14
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1374.79
Predicted skin permeability, log Kp (QPlogKp)	-2.254
PM3 calculated ionization potential (IP(ev))	10.248
PM3 calculated electron affinity (EA(eV))	0.205
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.145
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)	40.118
Number of nitrogen and oxygen atoms (#NandO)	2
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
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB