Hydroxydestruxin B



Compound IDCDAMM01255
Common nameHydroxydestruxin B
IUPAC name16-butan-2-yl-3-(2-hydroxy-2-methylpropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Molecular formulaC30H51N5O8

Experimental data

Retention time20.31
Adduct[M+H]+
Actual mz610.388
Theoretical mz610.381
Error11.02
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0464

Identifiers and class information

Inchi keyCOCZASXGUADHMT-UHFFFAOYNA-N
SmilesO=C1OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)NCC1)C)C(C)C)C(C)CC)CC(O)(C)C
SuperclassOrganic acids and derivatives
ClassPeptidomimetics

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)5
Number of rotatable bonds (#rotor)18
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)609.762
Computed dipole moment(dipole)7.125
Total solvent accessible surface area (SASA)841.137
Hydrophobic component of SASA (FOSA)707.52
Hydrophilic component of SASA (FISA)133.617
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1797.12
Number of hydrogen bond donors (donorHB)1.25
Number of hydrogen bond acceptors (accptHB)15
Free energy of solvation of dipole (dip^2/V)0.0282493
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0199379
Globularity descriptor (glob)0.849864
Predicted polarizability in cubic angstroms (QPpolrz)54.209
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.642
Predicted octanol/gas partition coefficient (QPlogPoct)28.032
Predicted water/gas partition coefficient (QPlogPw)20.342
Predicted octanol/water partition coefficient (QPlogPo/w)0.171
Predicted aqueous solubility (QPlogS)-0.603
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.319
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)2.911
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)153.139
Predicted brain/blood partition coefficient (QPlogBB)-1.755
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)251.901
Predicted skin permeability, log Kp (QPlogKp)-2.254
PM3 calculated ionization potential (IP(ev))9.274
PM3 calculated electron affinity (EA(eV))-0.295
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-1.916
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)41.141
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)68.307
Van der Waals surface area (PSA)172.549
Number of nitrogen and oxygen atoms (#NandO)13
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
P56524HDAC4Histone deacetylase 4T63816SEA
Q9UBU3GHRLAppetite-regulating hormoneT06850SEA
Q92847GHSRGhrelin receptorT59604SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T63816DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P56524HDAC4
T06850DI0120Diabetes mellitus[ICD-11: 5A10]Q9UBU3GHRL
T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA

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