Compound ID	CDAMM00424
Common name	Yungensin E
IUPAC name	2-acetyl-4-[[3-butanoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
Molecular formula	C₄₀H₅₄O₈

Experimental data

Retention time	44.674
Adduct	[M+H]+
Actual mz	663.386
Theoretical mz	663.389
Error	4.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1

Identifiers and class information

Inchi key	KDEQLCQKVAZMJG-ICRKYIHISA-N
Smiles	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C/C=C(\C)/CCC=C(C)C)O)O)C/C=C(\C)/CCC=C(C)C)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:70298
Pubchem Compound ID	50900663
PlantCyc ID
UNPD ID	UNPD136025
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	19
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	662.862
Computed dipole moment(dipole)	6.695
Total solvent accessible surface area (SASA)	1151.99
Hydrophobic component of SASA (FOSA)	904.744
Hydrophilic component of SASA (FISA)	198.169
Pie component of the SASA (PISA)	49.081
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2224.29
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.25
Free energy of solvation of dipole (dip^2/V)	0.0201498
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0088976
Globularity descriptor (glob)	0.715335
Predicted polarizability in cubic angstroms (QPpolrz)	71.131
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.583
Predicted octanol/gas partition coefficient (QPlogPoct)	30.663
Predicted water/gas partition coefficient (QPlogPw)	11.543
Predicted octanol/water partition coefficient (QPlogPo/w)	7.595
Predicted aqueous solubility (QPlogS)	-10.075
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.094
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.372
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	130.816
Predicted brain/blood partition coefficient (QPlogBB)	-3.163
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	54.899
Predicted skin permeability, log Kp (QPlogKp)	-3.175
PM3 calculated ionization potential (IP(ev))	8.978
PM3 calculated electron affinity (EA(eV))	0.033
Number of likely metabolic reactions (#metab)	19
Prediction of binding to human serum albumin (QPlogKhsa)	1.728
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.385
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)	168.526
Number of nitrogen and oxygen atoms (#NandO)	8
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