Compound ID	CDAMM02509
Common name	Rediocide E
IUPAC name	[6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 2-methylbutanoate
Molecular formula	C₄₃H₅₆O₁₃

Experimental data

Retention time	4.51
Adduct	[M+NH4]2+
Actual mz	399.203
Theoretical mz	399.203
Error	1.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9722

Identifiers and class information

Inchi key	UODIWJVJVFGUNV-YCRUPXPONA-N
Smiles	O=C1OC2CCC3C2(O)C(O)C4(OC4C5C6OC7(OC(C(C)C53O7)C6(O)C(O)(C)CC8CCC(C(OC(=O)C(C)CC)C=CC=C1)C8C)C=9C=CC=CC9)CO
Superclass	Phenylpropanoids and polyketides
Class	Macrolides and analogues

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00031145
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163106194
PlantCyc ID
UNPD ID
Coconut ID	CNP0426174
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)	18
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	780.908
Computed dipole moment(dipole)	7.812
Total solvent accessible surface area (SASA)	874.506
Hydrophobic component of SASA (FOSA)	553.411
Hydrophilic component of SASA (FISA)	129.384
Pie component of the SASA (PISA)	191.712
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1989.62
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.65
Free energy of solvation of dipole (dip^2/V)	0.030671
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0312176
Globularity descriptor (glob)	0.874813
Predicted polarizability in cubic angstroms (QPpolrz)	63.744
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.937
Predicted octanol/gas partition coefficient (QPlogPoct)	35.213
Predicted water/gas partition coefficient (QPlogPw)	19.341
Predicted octanol/water partition coefficient (QPlogPo/w)	5.142
Predicted aqueous solubility (QPlogS)	-4.226
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.622
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.472
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	587.427
Predicted brain/blood partition coefficient (QPlogBB)	-1.648
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	278.366
Predicted skin permeability, log Kp (QPlogKp)	-1.501
PM3 calculated ionization potential (IP(ev))	9.671
PM3 calculated electron affinity (EA(eV))	0.322
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.593
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.737
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)	169.616
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P35368	ADRA1B	Alpha-1b adrenergic receptor	T29500	SwissTargetPrediction
P35348	ADRA1A	Alpha-1a adrenergic receptor	T92609	SwissTargetPrediction
P47871	GCGR	Glucagon receptor	T60182	SwissTargetPrediction
P51684	CCR6	C-C chemokine receptor type 6	T63165	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T29500	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P35368	ADRA1B
T29500	DI0190	Hypertension	[ICD-11: BA00-BA04]	P35368	ADRA1B
T29500	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	P35368	ADRA1B
T29500	DI0308	Obesity	[ICD-11: 5B80-5B81]	P35368	ADRA1B
T29500	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35368	ADRA1B
T92609	DI0190	Hypertension	[ICD-11: BA00-BA04]	P35348	ADRA1A
T92609	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P35348	ADRA1A
T60182	DI0193	Hypo-glycaemia	[ICD-11: 5A41]	P47871	GCGR
T63165	DI0207	Indeterminate colitis	[ICD-11: DD72]	P51684	CCR6