Compound ID	CDAMM02340
Common name	Dihydroactinidiolide
IUPAC name	4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
Molecular formula	C₁₁H₁₆O₂

Experimental data

Retention time	9.21
Adduct	[M+K]+
Actual mz	219.077
Theoretical mz	219.078
Error	3.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7674

Identifiers and class information

Inchi key	IMKHDCBNRDRUEB-UHFFFAOYNA-N
Smiles	O=C1OC2(C(=C1)C(C)(C)CCC2)C
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0035240
KNApSAcK ID	C00000319
FooDB ID	FDB013899
DrugBank ID
ChEBI ID
Pubchem Compound ID	27209
PlantCyc ID
UNPD ID	UNPD79136
Coconut ID	CNP0318747
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Molecular weight (mol_MW)	180.246
Computed dipole moment(dipole)	7.152
Total solvent accessible surface area (SASA)	386.97
Hydrophobic component of SASA (FOSA)	293.484
Hydrophilic component of SASA (FISA)	67.997
Pie component of the SASA (PISA)	25.488
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	653.704
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0782433
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.94133
Predicted polarizability in cubic angstroms (QPpolrz)	20.251
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.374
Predicted octanol/gas partition coefficient (QPlogPoct)	8.638
Predicted water/gas partition coefficient (QPlogPw)	4.241
Predicted octanol/water partition coefficient (QPlogPo/w)	1.578
Predicted aqueous solubility (QPlogS)	-1.979
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.725
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.603
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2244.31
Predicted brain/blood partition coefficient (QPlogBB)	0.052
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1185.3
Predicted skin permeability, log Kp (QPlogKp)	-2.683
PM3 calculated ionization potential (IP(ev))	10.568
PM3 calculated electron affinity (EA(eV))	0.379
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.287
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.161
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)	41.053
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
O75582	RPS6KA5	Ribosomal protein S6 kinase alpha 5	T50224	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names