Compound ID	CDAMM02508
Common name	Rediocide B
IUPAC name	[3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl] 2-methylbutanoate
Molecular formula	C₄₄H₅₈O₁₃

Experimental data

Retention time	4.5
Adduct	[M+H]+
Actual mz	795.395
Theoretical mz	795.395
Error	0.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6205

Identifiers and class information

Inchi key	DHFROJQSOJWWFQ-YCRUPXPONA-N
Smiles	O=C1OC2C(C)CC3C2(O)C(O)C4(OC4C5C6OC7(OC(C(C)C53O7)C6(O)C(O)(C)CC8CCC(CC8)C(OC(=O)C(C)CC)C=CC=C1)C=9C=CC=CC9)CO
Superclass	Phenylpropanoids and polyketides
Class	Macrolides and analogues

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00031143
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163103832
PlantCyc ID
UNPD ID
Coconut ID	CNP0424152
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	794.934
Computed dipole moment(dipole)	7.489
Total solvent accessible surface area (SASA)	956.516
Hydrophobic component of SASA (FOSA)	576.916
Hydrophilic component of SASA (FISA)	179.944
Pie component of the SASA (PISA)	199.657
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2092.57
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.65
Free energy of solvation of dipole (dip^2/V)	0.0267985
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0285411
Globularity descriptor (glob)	0.827166
Predicted polarizability in cubic angstroms (QPpolrz)	67.94
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.476
Predicted octanol/gas partition coefficient (QPlogPoct)	36.708
Predicted water/gas partition coefficient (QPlogPw)	19.936
Predicted octanol/water partition coefficient (QPlogPo/w)	5.354
Predicted aqueous solubility (QPlogS)	-5.512
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.9
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.281
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	194.757
Predicted brain/blood partition coefficient (QPlogBB)	-2.275
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	84.407
Predicted skin permeability, log Kp (QPlogKp)	-2.404
PM3 calculated ionization potential (IP(ev))	9.607
PM3 calculated electron affinity (EA(eV))	0.916
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.776
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.399
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)	178.301
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