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Record Information
Version2.0
Created at2022-04-28 20:37:43 UTC
Updated at2022-04-28 20:37:43 UTC
NP-MRD IDNP0075339
Secondary Accession NumbersNone
Natural Product Identification
Common NameEvolitrin
Description4,7-Dimethoxyfuro[2,3-b]quinoline belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Evolitrin is found in Acronychia laurifolia , Acronychia oligophylebia, Acronychia pedunculata , Acronychia pubescens, Almeidea guyanensis, Almeidea rubra, Balfourodendron riedelianum, Boronella koniambiensis, Boronella pancheri, Boronia bowmanii, Boronia inornata, Boronia pancheri, Boronia pinnata, Comptonella sessilifoliola, Cusparia macrocarpa, Drummondita calida, Dutaillyea drupacea, Dutaillyea oreophila, Esenbeckia flava, Esenbeckia llitoralis, Euodia belahe, Euodia fatraina, Euodia lepta , Euodia litoralis, Euodia lunu-ankenda, Euodia macrocarpa, Euodia pachyphylla, Euodia pilulifera, Euodia roxburghiana, Evodia fatraina, Melicope pteleifolia , Evodia littoralis, Galipea longiflora , Glycosmis cyanocarpa, Haplophyllum acutifolium, Medicosma subsessilis, Melicope confusa, Melicope indica, Melicope lasioneura, Melicope semecarpifolia, Melicope triphylla, Nematolepis phebalioides, Orixa japonica , Phebalium nudum, Philotheca deserti var. deserti, Platydesma campanulata, Raputia praetermissa, Ruta montana, Ruta montana L. , Sarcomelicope argyrophylla, Sarcomelicope dogniensis, Sarcomelicope glauca, Ticorea longiflora, Zanthoxylum ailanthoides and Zieridium ignambiensis. 4,7-Dimethoxyfuro[2,3-b]quinoline is a strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
47-dimethoxyfuro[23-b]QuinolineChEMBL
Chemical FormulaC13H11NO3
Average Mass229.2350 Da
Monoisotopic Mass229.07389 Da
IUPAC Name4,7-dimethoxyfuro[2,3-b]quinoline
Traditional Name4,7-dimethoxyfuro[2,3-b]quinoline
CAS Registry NumberNot Available
SMILES
COC1=CC=C2C(OC)=C3C=COC3=NC2=C1
InChI Identifier
InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3
InChI KeyTWGHMXOYRUTQOL-UHFFFAOYSA-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
Acronychia laurifoliaPlant
Acronychia oligophylebiaPlant
Acronychia pedunculataPlant
Acronychia pubescensPlant
Almeidea guyanensisPlant
Almeidea rubraPlant
Balfourodendron riedelianumLOTUS Database
Boronella koniambiensisPlant
Boronella pancheriPlant
Boronia bowmaniiPlant
Boronia inornataPlant
Boronia pancheriLOTUS Database
Boronia pinnataPlant
Comptonella sessilifoliolaPlant
Cusparia macrocarpaPlant
Drummondita calidaPlant
Dutaillyea drupaceaPlant
Dutaillyea oreophilaPlant
Esenbeckia flavaPlant
Esenbeckia llitoralisPlant
Euodia belahePlant
Euodia fatrainaPlant
Euodia leptaPlant
Euodia litoralisPlant
Euodia lunu-ankendaPlant
Euodia macrocarpaPlant
Euodia pachyphyllaPlant
Euodia piluliferaPlant
Euodia roxburghianaPlant
Evodia fatrainaPlant
Evodia leptaPlant
Evodia littoralisPlant
Galipea longifloraPlant
Glycosmis cyanocarpaPlant
Haplophyllum acutifoliumLOTUS Database
Medicosma subsessilisPlant
Melicope confusaPlant
Melicope indicaPlant
Melicope lasioneuraPlant
Melicope semecarpifoliaPlant
Melicope triphyllaPlant
Nematolepis phebalioides-
Orixa japonicaPlant
Phebalium nudumPlant
Philotheca deserti var. desertiPlant
Platydesma campanulata-
Raputia praetermissaLOTUS Database
Ruta montanaLOTUS Database
Ruta montana L.Plant
Sarcomelicope argyrophyllaPlant
Sarcomelicope dogniensisPlant
Sarcomelicope glaucaPlant
Ticorea longiflora-
Zanthoxylum ailanthoidesPlant
Zieridium ignambiensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassFuranoquinolines
Direct ParentFuranoquinolines
Alternative Parents
Substituents
  • Furanoquinoline
  • Furopyridine
  • Anisole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP3.08ALOGPS
logP2.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.7 m³·mol⁻¹ChemAxon
Polarizability23.62 ųChemAxon
Number of Rings3ChemAxon
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 Compound196980
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available