Cyclosquamosin E (CHEM028078)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:12:17 UTC
Update Date2016-11-09 01:18:36 UTC
Accession NumberCHEM028078
Identification
Common NameCyclosquamosin E
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC50H65N9O13
Average Molecular Mass1000.120 g/mol
Monoisotopic Mass999.470 g/mol
CAS Registry NumberNot Available
IUPAC Name15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
Traditional Name15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
SMILESCC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C
InChI IdentifierInChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)
InChI KeyUJEMFVIJLNQIEH-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
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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 Solubility0.058 g/LALOGPS
logP1.11ALOGPS
logP-0.54ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.02ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area334.03 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity258.39 m³·mol⁻¹ChemAxon
Polarizability99.1 ųChemAxon
Number of Rings5ChemAxon
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, Negativesplash10-0fry-1000000049-f12de3d7291ba12b0ed0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-8261009287-a569896e0a78b78618a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9442011271-5835049078921fa9d029Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000001-444e0743847b4f458556Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9100000027-01b457a19d851029479bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-6400000009-da458087457bc9160c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000009-b3c8cdb8e392ecc3b164Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0000000297-e26ce24fee90c1f55548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-2100000492-3ef25bff0fc6716ab111Spectrum
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 IDHMDB0303370
FooDB IDFDB012182
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 ID73194488
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available