Compound ID	CDAMM02466
Common name	3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
IUPAC name	6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Molecular formula	C₁₇H₂₆O₅

Experimental data

Retention time	13.93
Adduct	[M+NH4]+
Actual mz	328.213
Theoretical mz	328.212
Error	2.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2916

Identifiers and class information

Inchi key	JCGMJARSAZGXHM-UHFFFAOYNA-N
Smiles	O=C1OC2(OC)C(=C1C)C(OC)C3(C)C(C)C(O)CCC3C2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0040756
KNApSAcK ID	C00049157
FooDB ID	FDB020570
DrugBank ID
ChEBI ID
Pubchem Compound ID	85094081
PlantCyc ID
UNPD ID	UNPD167976
Coconut ID	CNP0249008
LipidMAPS ID
NANPDB ID

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)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	310.389
Computed dipole moment(dipole)	7.72
Total solvent accessible surface area (SASA)	506.747
Hydrophobic component of SASA (FOSA)	418.555
Hydrophilic component of SASA (FISA)	88.192
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	962.692
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.15
Free energy of solvation of dipole (dip^2/V)	0.0619134
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0141096
Globularity descriptor (glob)	0.930462
Predicted polarizability in cubic angstroms (QPpolrz)	30.447
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.388
Predicted octanol/gas partition coefficient (QPlogPoct)	15.709
Predicted water/gas partition coefficient (QPlogPw)	9.384
Predicted octanol/water partition coefficient (QPlogPo/w)	1.809
Predicted aqueous solubility (QPlogS)	-2.597
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.904
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.657
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1444.02
Predicted brain/blood partition coefficient (QPlogBB)	-0.296
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	735.917
Predicted skin permeability, log Kp (QPlogKp)	-2.857
PM3 calculated ionization potential (IP(ev))	10.57
PM3 calculated electron affinity (EA(eV))	0.611
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.2
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.09
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)	69.954
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names