Compound ID	CDAMM02476
Common name	Hyperibone E
IUPAC name	8-benzoyl-6-(2-hydroxy-3-methylbut-3-enyl)-10-(3-hydroxy-3-methylbut-1-enyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
Molecular formula	C₃₃H₄₂O₇

Experimental data

Retention time	6.4
Adduct	[M+Na]+
Actual mz	573.282
Theoretical mz	573.282
Error	0.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0574

Identifiers and class information

Inchi key	RHBKQSJAFOEXDI-ZSWINLDMNA-N
Smiles	O=C(C=1C=CC=CC1)C23C(=O)C(=C4OC(CC4(C2=O)CC(C=CC(O)(C)C)C3(C)C)C(O)(C)C)CC(O)C(=C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00043583
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85392256
PlantCyc ID
UNPD ID	UNPD22003
Coconut ID	CNP0164659
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	550.691
Computed dipole moment(dipole)	7.135
Total solvent accessible surface area (SASA)	868.469
Hydrophobic component of SASA (FOSA)	552.476
Hydrophilic component of SASA (FISA)	117.002
Pie component of the SASA (PISA)	198.991
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1716.12
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.95
Free energy of solvation of dipole (dip^2/V)	0.0296663
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.019844
Globularity descriptor (glob)	0.798195
Predicted polarizability in cubic angstroms (QPpolrz)	57.362
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.982
Predicted octanol/gas partition coefficient (QPlogPoct)	29.138
Predicted water/gas partition coefficient (QPlogPw)	15.727
Predicted octanol/water partition coefficient (QPlogPo/w)	5.049
Predicted aqueous solubility (QPlogS)	-6.453
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.928
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.746
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	769.786
Predicted brain/blood partition coefficient (QPlogBB)	-1.324
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	372.846
Predicted skin permeability, log Kp (QPlogKp)	-1.919
PM3 calculated ionization potential (IP(ev))	9.506
PM3 calculated electron affinity (EA(eV))	0.332
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.778
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.254
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)	115.663
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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