Np mrd loader

Record Information
Version2.0
Created at2021-01-06 03:15:40 UTC
Updated at2021-07-15 17:28:37 UTC
NP-MRD IDNP0018589
Secondary Accession NumbersNone
Natural Product Identification
Common NameEutypellenoid C
Provided ByNPAtlasNPAtlas Logo
Description Eutypellenoid C is found in Eutypella sp. D-1. Based on a literature review very few articles have been published on Eutypellenoid C.
Structure
Data?1624506689
Synonyms
ValueSource
[(1R,4S,10R,11R,13R)-11-(Acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0,.0,]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoic acidGenerator
Chemical FormulaC26H34O7
Average Mass458.5510 Da
Monoisotopic Mass458.23045 Da
IUPAC Name[(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
Traditional Name[(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)OC[C@]1(C)[C@@H](C[C@H]2CO[C@@]34CC[C@@](C)(CC3=C(O)C(=O)C1=C24)C=C)OC(C)=O
InChI Identifier
InChI=1S/C26H34O7/c1-7-24(5)8-9-26-17(11-24)21(28)22(29)20-19(26)16(12-32-26)10-18(33-15(4)27)25(20,6)13-31-23(30)14(2)3/h7,14,16,18,28H,1,8-13H2,2-6H3/t16-,18+,24-,25+,26-/m0/s1
InChI KeyQUCYOIDEPYFKBP-CILJJMGQSA-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
Eutypella sp. D-1NPAtlas
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
logP2.85ALOGPS
logP3ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.42 m³·mol⁻¹ChemAxon
Polarizability48.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023433
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78441745
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590712
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References