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Record Information
Version1.0
Created at2020-12-09 01:27:53 UTC
Updated at2021-07-15 16:47:44 UTC
NP-MRD IDNP0003918
Secondary Accession NumbersNone
Natural Product Identification
Common NameCladonioidesin
Provided ByNPAtlasNPAtlas Logo
Description Cladonioidesin is found in Lethariella cladonioides. It was first documented in 2001 (PMID: 11677026). Based on a literature review very few articles have been published on 2,6-dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoic acid.
Structure
Data?1624573946
Synonyms
ValueSource
2,6-Dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoateGenerator
2,6-Dihydroxy-3-(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenoxy)carbonyl-4-methyl-benzoateGenerator
Chemical FormulaC19H18O9
Average Mass390.3440 Da
Monoisotopic Mass390.09508 Da
IUPAC Name2,6-dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoic acid
Traditional Name2,6-dihydroxy-3-[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxycarbonyl]-4-methylbenzoic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C(O)C(C)=C(OC(=O)C2=C(O)C(C(O)=O)=C(O)C=C2C)C=C1C
InChI Identifier
InChI=1S/C19H18O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,20-22H,1-4H3,(H,23,24)
InChI KeySGTLSSHVSOODSL-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
Lethariella cladonioidesNPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Meta-phthalic acid ester
  • Phthalate ester
  • Meta_phthalic_acid
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Benzoate ester
  • Hydroxybenzoic acid
  • Phenol ester
  • Salicylic acid or derivatives
  • Salicylic acid
  • P-xylenol
  • Xylenol
  • Benzoic acid or derivatives
  • Benzoic acid
  • Tricarboxylic acid or derivatives
  • Benzoyl
  • Phenoxy compound
  • M-cresol
  • Xylene
  • O-cresol
  • Resorcinol
  • P-xylene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.15ALOGPS
logP6.53ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.21 m³·mol⁻¹ChemAxon
Polarizability38.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017016
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78435368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129903012
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jiang B, Zhao QS, Yang H, Hou AJ, Lin ZW, Sun HD: Constituents from Lethariella cladonioides. Fitoterapia. 2001 Nov;72(7):832-3. doi: 10.1016/s0367-326x(01)00287-8. [PubMed:11677026 ]