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Record Information
Version2.0
Created at2021-01-05 23:14:02 UTC
Updated at2021-07-15 17:15:55 UTC
NP-MRD IDNP0013951
Secondary Accession NumbersNone
Natural Product Identification
Common NameAT2433-A1
Provided ByNPAtlasNPAtlas Logo
Description AT2433-A1 is found in Actinomadura, Actinomadura melliaura and Actinomadura melliaura sp.nov.(SCC 1655). AT2433-A1 was first documented in 1989 (PMID: 2584136). Based on a literature review very few articles have been published on AT2433-A1.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H35ClN4O9
Average Mass679.1200 Da
Monoisotopic Mass678.20926 Da
IUPAC Name5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-({[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxy}methyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Traditional Name5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-({[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxy}methyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CAS Registry NumberNot Available
SMILES
CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1OC)N1C2=C3NC4=CC=CC=C4C3=C3C(=O)N(C)C(=O)C3=C2C2=CC=CC(Cl)=C12
InChI Identifier
InChI=1S/C34H35ClN4O9/c1-36-18-12-46-21(11-19(18)40)47-13-20-31(45-3)29(41)30(42)34(48-20)39-27-15(8-6-9-16(27)35)23-25-24(32(43)38(2)33(25)44)22-14-7-4-5-10-17(14)37-26(22)28(23)39/h4-10,18-21,29-31,34,36-37,40-42H,11-13H2,1-3H3/t18-,19-,20+,21-,29+,30+,31+,34+/m0/s1
InChI KeyCGQSZYLXZOKJEJ-VYCQBBBDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
ActinomaduraNPAtlas
Actinomadura melliaura sp.LOTUS Database
Actinomadura melliaura sp.nov.(SCC 1655)Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.19ALOGPS
logP2.3ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.37ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.74 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity172.53 m³·mol⁻¹ChemAxon
Polarizability71.39 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA011993
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID113615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound128141
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Matson JA, Claridge C, Bush JA, Titus J, Bradner WT, Doyle TW, Horan AC, Patel M: AT2433-A1, AT2433-A2, AT2433-B1, and AT2433-B2 novel antitumor antibiotic compounds produced by Actinomadura melliaura. Taxonomy, fermentation, isolation and biological properties. J Antibiot (Tokyo). 1989 Nov;42(11):1547-55. doi: 10.7164/antibiotics.42.1547. [PubMed:2584136 ]