Compound ID	CDAMM01254
Common name	8-Hydroxyhyperforin 8,1-hemiacetal
IUPAC name	6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
Molecular formula	C₃₅H₅₂O₅

Experimental data

Retention time	15.6
Adduct	[M+H]+
Actual mz	553.386
Theoretical mz	553.388
Error	3.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7903

Identifiers and class information

Inchi key	SUFKQAGGNFAGTD-UHFFFAOYNA-N
Smiles	O=C1C(=C2OC(CCC3(C)C(CC=C(C)C)CC1(C(=O)C23C(=O)C(C)C)CC=C(C)C)C(O)(C)C)CC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035237
KNApSAcK ID	C00046843
FooDB ID	FDB013894
DrugBank ID
ChEBI ID
Pubchem Compound ID	85219562
PlantCyc ID
UNPD ID	UNPD57635
Coconut ID	CNP0162422
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	552.793
Computed dipole moment(dipole)	5.462
Total solvent accessible surface area (SASA)	834.647
Hydrophobic component of SASA (FOSA)	763.473
Hydrophilic component of SASA (FISA)	43.107
Pie component of the SASA (PISA)	28.068
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1751.08
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0170378
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0089858
Globularity descriptor (glob)	0.841782
Predicted polarizability in cubic angstroms (QPpolrz)	57.771
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.818
Predicted octanol/gas partition coefficient (QPlogPoct)	24.51
Predicted water/gas partition coefficient (QPlogPw)	8.858
Predicted octanol/water partition coefficient (QPlogPo/w)	6.9
Predicted aqueous solubility (QPlogS)	-6.975
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.482
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.226
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3864.75
Predicted brain/blood partition coefficient (QPlogBB)	-0.445
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2132.84
Predicted skin permeability, log Kp (QPlogKp)	-1.255
PM3 calculated ionization potential (IP(ev))	9.417
PM3 calculated electron affinity (EA(eV))	0.527
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	1.476
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	69.886
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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