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Record Information
Version1.0
Created at2021-01-05 20:37:56 UTC
Updated at2021-07-15 17:07:05 UTC
NP-MRD IDNP0010789
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-trans-cinnamoyl 2-amino-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d]oxazole
Provided ByNPAtlasNPAtlas Logo
Description N-trans-cinnamoyl 2-amino-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d]oxazole is found in Streptomyces sp. It was first documented in 2013 (PMID: 22548364). Based on a literature review very few articles have been published on N-trans-cinnamoyl 2-amino-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d]oxazole.
Structure
Thumb
Synonyms
ValueSource
(2E)-N-[(3AR,13ar)-3ah,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,13ah-cyclododeca[D][1,3]oxazol-2-yl]-3-phenylprop-2-enimidateGenerator
Chemical FormulaC22H30N2O2
Average Mass354.4940 Da
Monoisotopic Mass354.23073 Da
IUPAC Name(2E)-N-[(3aR,13aR)-3aH,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,13aH-cyclododeca[d][1,3]oxazol-2-yl]-3-phenylprop-2-enamide
Traditional Name(2E)-N-[(3aR,13aR)-3aH,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,13aH-cyclododeca[d][1,3]oxazol-2-yl]-3-phenylprop-2-enamide
CAS Registry NumberNot Available
SMILES
O=C(NC1=N[C@@H]2CCCCCCCCCC[C@H]2O1)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C22H30N2O2/c25-21(17-16-18-12-8-7-9-13-18)24-22-23-19-14-10-5-3-1-2-4-6-11-15-20(19)26-22/h7-9,12-13,16-17,19-20H,1-6,10-11,14-15H2,(H,23,24,25)/b17-16+/t19-,20-/m1/s1
InChI KeyXZORUNHMSUAKIS-YBNLGUDHSA-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 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
logP5.84ALOGPS
logP6.05ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)4.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.01 m³·mol⁻¹ChemAxon
Polarizability42.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA000391
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28637915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583194
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pu X, Li G, Yang T, Li G, Yi J, Zhang G, Luo Y: A new cyclododeca[d]oxazole derivative from Streptomyces spp. CIBYL1. Nat Prod Res. 2013 Apr;27(7):603-8. doi: 10.1080/14786419.2012.682997. Epub 2012 May 1. [PubMed:22548364 ]