Goniodomin A (CHEM003347)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 06:50:50 UTC
Update Date2026-05-21 00:20:39 UTC
Accession NumberCHEM003347
Identification
Common NameGoniodomin A
ClassSmall Molecule
DescriptionGoniodomin A (GDA) is an antifungal polyether macrolide isolated from the dinoflagellate Goniodoma pseudogoniaulax. It affects cytoskeletal reorganization. (1).
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Animal Toxin
  • Ester
  • Ether
  • Marine Toxin
  • Natural Compound
  • Organic Compound
  • PFAS
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC43H60O12
Average Molecular Mass768.929 g/mol
Monoisotopic Mass768.408 g/mol
CAS Registry Number112923-40-7
IUPAC NameNot Available
Traditional Name(5S,6S,10R,11S,14S,16R,17S,19Z,21S,24R,27S,28R,29S,31S)-16,17,27-trihydroxy-21-[(2S,3S,4R)-2-hydroxy-3,4-dimethyloxan-2-yl]-31-methyl-3,15,25,30-tetramethylidene-22,26,33,35,36,37-hexaoxahexacyclo[27.3.1.1¹,⁵.1⁶,¹⁰.1¹¹,¹⁴.1²⁴,²⁸]heptatriaconta-8,19-dien-23-one
SMILES[H]\C1=C([H])\[C@]([H])(OC(=O)[C@]2([H])C[C@@]([H])([C@@]([H])(O)OC2=C)[C@]2([H])OC3(CC(=C)C[C@]([H])(O3)[C@]3([H])CC=C[C@@]([H])(O3)[C@]3([H])CC[C@]([H])(O3)C(=C)[C@@]([H])(O)[C@@]([H])(O)C1)C[C@]([H])(C)C2=C)[C@@]1(O)OCC[C@@]([H])(C)[C@]1([H])C
InChI IdentifierInChI=1S/C43H60O12/c1-22-18-36-34-12-9-11-33(52-34)35-15-14-32(51-35)26(5)38(45)31(44)10-8-13-37(43(48)27(6)23(2)16-17-49-43)53-40(46)29-19-30(41(47)50-28(29)7)39-25(4)24(3)21-42(20-22,54-36)55-39/h8-9,11,13,23-24,27,29-39,41,44-45,47-48H,1,4-5,7,10,12,14-21H2,2-3,6H3/b13-8-/t23-,24+,27+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,41+,42?,43+/m1/s1
InChI KeyCUZZOTHBRFDPNJ-VEEMWHMWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Ketal
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • 1,2-diol
  • Carboxylic acid ester
  • Hemiacetal
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Actin Filament
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Metabolic PathwaysNot AvailableNot Available
Cardiac muscle contractionNot Availablemap04260
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.75ALOGPS
logP4.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.83ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity203.87 m³·mol⁻¹ChemAxon
Polarizability82.04 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-3100000900-2f663be12bb582672575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1009-9227002500-61e98964c90a616490baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-9200010100-e60b06661ddf5496d10dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-2000000900-2f3e1124d0fb6285d519Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ym-1443202900-f33e358709b60b92b8acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005a-8014291100-1fefeedf9e88dc91ee59Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesGoniodomin A (GDA) is an antifungal polyether macrolide isolated from the dinoflagellate Goniodoma pseudogoniaulax.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID56928092
Kegg Compound IDC16899
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available