Cyclosquamosin G (CHEM028080)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:12:21 UTC
Update Date2016-11-09 01:18:36 UTC
Accession NumberCHEM028080
Identification
Common NameCyclosquamosin G
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12-(Butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulphanyl)ethyl]-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-oneGenerator
Chemical FormulaC39H60N8O10S
Average Molecular Mass833.020 g/mol
Monoisotopic Mass832.415 g/mol
CAS Registry NumberNot Available
IUPAC Name12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
SMILESCCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O
InChI IdentifierInChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)
InChI KeyVUONXKFMSHMZHX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP0.62ALOGPS
logP-0.99ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area264.47 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity213.82 m³·mol⁻¹ChemAxon
Polarizability84.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000290-221e084654fa6b5ffc22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0001000960-d6ef2d0cfa07a873ae8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06di-9613310000-a25828d6450f2affa496Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-7400000960-1658e7b97bfe89f0cd48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9011100420-2a51d33006a24b8e130dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-9631212000-4430bebe66f52eb84381Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-fec79418ccd4554d1132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-0000000890-c0cfaa9cd73ed3b157b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9100000310-cdd9b36b24d82c6388e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-ce832684b6e64ac61018Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0012-5000001930-106cbe6ef1e9075a61c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9100000500-56aa91ca3f96bf91a76cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303372
FooDB IDFDB012184
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available