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Record Information
Version2.0
Created at2022-09-05 07:30:25 UTC
Updated at2022-09-05 07:30:25 UTC
NP-MRD IDNP0209907
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-2-(16-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid
Description(2R)-2-(15-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-16-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (2r)-2-(16-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid is found in Salvia yunnanensis. Based on a literature review very few articles have been published on (2R)-2-(15-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-16-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2R)-2-(15-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0,.0,]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-16-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoateGenerator
Chemical FormulaC36H26O16
Average Mass714.5880 Da
Monoisotopic Mass714.12208 Da
IUPAC Name(2R)-2-(16-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid
Traditional Name(2R)-2-(16-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-5,6,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C1=C(C(=O)O[C@H](CC2=CC=C(O)C(O)=C2)C(O)=O)C2=C3C(C=CC(O)=C3OC3=C(O)C(O)=CC=C23)=C1
InChI Identifier
InChI=1S/C36H26O16/c37-19-5-1-14(9-23(19)41)11-25(33(44)45)50-35(48)18-13-16-3-7-22(40)32-27(16)28(17-4-8-21(39)30(43)31(17)52-32)29(18)36(49)51-26(34(46)47)12-15-2-6-20(38)24(42)10-15/h1-10,13,25-26,37-43H,11-12H2,(H,44,45)(H,46,47)/t25-,26-/m1/s1
InChI KeyKDBFWXTWFOMXHD-CLJLJLNGSA-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
Salvia YunnanensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentBenzoxanthenes
Alternative Parents
Substituents
  • Benzoxanthene
  • 2-naphthalenecarboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • 2-naphthol
  • 3-phenylpropanoic-acid
  • Naphthalene
  • 2-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Oxacycle
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen 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
logP5.43ChemAxon
pKa (Strongest Acidic)2.62ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area278.04 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity176.14 m³·mol⁻¹ChemAxon
Polarizability66.33 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound162880470
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]