Np mrd loader

Record Information
Version1.0
Created at2022-09-03 20:53:07 UTC
Updated at2022-09-03 20:53:07 UTC
NP-MRD IDNP0182241
Secondary Accession NumbersNone
Natural Product Identification
Common Name{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid
Description2-{15-Ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. {15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid is found in Streptomyces malachiticus. Based on a literature review very few articles have been published on 2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid.
Structure
Thumb
Synonyms
ValueSource
2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0,.0,]heptadeca-2,4(9),6,10-tetraen-13-yl}acetateGenerator
Chemical FormulaC20H20O7
Average Mass372.3730 Da
Monoisotopic Mass372.12090 Da
IUPAC Name2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid
Traditional Name{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid
CAS Registry NumberNot Available
SMILES
CCC1OC2(CC(O)=O)CC3=CC4=C(C(=O)C=CC4=O)C(O)=C3C(O2)C1C
InChI Identifier
InChI=1S/C20H20O7/c1-3-14-9(2)19-16-10(7-20(26-14,27-19)8-15(23)24)6-11-12(21)4-5-13(22)17(11)18(16)25/h4-6,9,14,19,25H,3,7-8H2,1-2H3,(H,23,24)
InChI KeyXDNQAXWRPSTVSE-UHFFFAOYSA-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
Streptomyces malachiticusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsochromanequinones
Sub ClassNot Available
Direct ParentIsochromanequinones
Alternative Parents
Substituents
  • Isochromanequinone
  • Naphthopyranone
  • Naphthopyran
  • Naphthoquinone
  • Benzopyran
  • Isochromane
  • Naphthalene
  • 2-benzopyran
  • Quinone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Ketal
  • Pyran
  • Benzenoid
  • Meta-dioxane
  • Vinylogous acid
  • Ketone
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.12ChemAxon
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.75 m³·mol⁻¹ChemAxon
Polarizability37.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14234638
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]