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Record Information
Version1.0
Created at2022-09-08 10:22:45 UTC
Updated at2022-09-08 10:22:45 UTC
NP-MRD IDNP0266142
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(2e)-4-[(1r,4r,7s,8s)-3-[(5e)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-11-yl]-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid
Description [(2e)-4-[(1r,4r,7s,8s)-3-[(5e)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-11-yl]-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Chalciporus piperatus.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H22O15
Average Mass682.5460 Da
Monoisotopic Mass682.09587 Da
IUPAC Name2-[(2E)-4-[(1R,4R,7S,8S)-3-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-8-hydroxy-5,9-dioxotricyclo[5.4.0.0^{4,8}]undeca-2,10-dien-11-yl]-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Traditional Name[(2E)-4-[(1R,4R,7S,8S)-3-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-8-hydroxy-5,9-dioxotricyclo[5.4.0.0^{4,8}]undeca-2,10-dien-11-yl]-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=C1\OC(=O)C(=C1O)C1=C[C@@H]2[C@@H]3CC(=O)[C@H]1[C@]3(O)C(=O)C=C2C1=C(O)C(OC1=O)=C(C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)/b29-22+,30-23+/t16-,19-,26?,35+/m0/s1
InChI KeyJEGJGBXUGRKIAV-LMLYVJTHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chalciporus piperatusLOTUS Database
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
logP0.78ChemAxon
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area262.49 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity170.24 m³·mol⁻¹ChemAxon
Polarizability64.77 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]