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Record Information
Version1.0
Created at2021-01-06 05:18:50 UTC
Updated at2021-07-15 17:31:56 UTC
NP-MRD IDNP0019798
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR-900482
Provided ByNPAtlasNPAtlas Logo
Description FR-900482 is found in Streptomyces sandaensis sp. nov. No.6897 (FERM-P 7654) and Streptomyces sp.. It was first documented in 1987 (PMID: 3112079). Based on a literature review very few articles have been published on {[(8R,9R,10S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0²,⁷.0¹⁰,¹²]Tetradeca-2(7),3,5-trien-8-yl]methoxy}carboximidic acid (PMID: 28267306) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376).
Structure
Data?1624571628
Synonyms
ValueSource
{[(8R,9R,10S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0,.0,]tetradeca-2(7),3,5-trien-8-yl]methoxy}carboximidateGenerator
4-Formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo(7.4.1.o(2,7).o(10,12))tetradeca-2,4,6-triene-8-ylmethyl carbamateMeSH
Chemical FormulaC14H15N3O6
Average Mass321.2890 Da
Monoisotopic Mass321.09609 Da
IUPAC Name[(8R,9R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0^{2,7}.0^{10,12}]tetradeca-2,4,6-trien-8-yl]methyl carbamate
Traditional Name[(8R,9R,10S,12S)-4-formyl-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0^{2,7}.0^{10,12}]tetradeca-2,4,6-trien-8-yl]methyl carbamate
CAS Registry NumberNot Available
SMILES
NC(=O)OC[C@H]1C2=C(C=C(C=O)C=C2O)N2CC3N[C@@H]3[C@]1(O)O2
InChI Identifier
InChI=1S/C14H15N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,4,7-8,12,16,19,21H,3,5H2,(H2,15,20)/t7-,8?,12-,14+/m0/s1
InChI KeyXVPSPMLUMQEEIU-LCRHNHIWSA-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
Streptomyces sandaensis sp. nov. No.6897 (FERM-P 7654)Bacteria
Streptomyces sp.NPAtlas
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
logP-0.44ALOGPS
logP-0.0033ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.66ChemAxon
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area144.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.39 m³·mol⁻¹ChemAxon
Polarizability30.14 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017618
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587994
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hirai O, Shimomura K, Mizota T, Matsumoto S, Mori J, Kikuchi H: A new antitumor antibiotic, FR-900482. IV. Hematological toxicity in mice. J Antibiot (Tokyo). 1987 May;40(5):607-11. doi: 10.7164/antibiotics.40.607. [PubMed:3112079 ]
  2. Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306 ]
  3. Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440 ]
  4. Authors unspecified: Lung Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389428 ]
  5. Authors unspecified: Colorectal Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389376 ]