Np mrd loader

Record Information
Version2.0
Created at2022-06-29 20:05:37 UTC
Updated at2022-06-29 20:05:37 UTC
NP-MRD IDNP0139680
Secondary Accession NumbersNone
Natural Product Identification
Common NameEvoxine
DescriptionEVOXINE, also known as haplophytin b, belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. Evoxine is found in Choisya ternata, Dictamnus albus, Haplophyllum acutifolium, Haplophyllum latifolium, Haplophyllum obtusifolium, Haplophyllum ramosissimum, Haplophyllum suaveolens, Haplophyllum tuberculatum, Orixa japonica, Peltostigma guatemalense, Skimmia reevesiana and Teclea gerrardii. EVOXINE is a moderately basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Haplophytin bMeSH
Chemical FormulaC18H21NO6
Average Mass347.3670 Da
Monoisotopic Mass347.13689 Da
IUPAC Name1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-methylbutane-2,3-diol
Traditional Nameevoxine
CAS Registry NumberNot Available
SMILES
COC1=C2C=COC2=NC2=C(OC)C(OCC(O)C(C)(C)O)=CC=C12
InChI Identifier
InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3
InChI KeyFGANMDNHTVJAHL-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
Choisya ternataLOTUS Database
Dictamnus albusLOTUS Database
Haplophyllum acutifoliumLOTUS Database
Haplophyllum latifoliumLOTUS Database
Haplophyllum obtusifoliumLOTUS Database
Haplophyllum ramosissimumLOTUS Database
Haplophyllum suaveolensLOTUS Database
Haplophyllum tuberculatumLOTUS Database
Orixa japonicaLOTUS Database
Peltostigma guatemalenseLOTUS Database
Skimmia reevesianaLOTUS Database
Teclea gerrardiiLOTUS Database
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
  • Tertiary alcohol
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.42ALOGPS
logP1.56ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.2ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.18 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity89.47 m³·mol⁻¹ChemAxon
Polarizability36.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002158
Chemspider IDNot Available
KEGG Compound IDC10670
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73416
PDB IDNot Available
ChEBI ID4952
Good Scents IDNot Available
References
General ReferencesNot Available