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Record Information
Version1.0
Created at2020-09-23 01:58:27 UTC
Updated at2021-08-10 02:55:38 UTC
NP-MRD IDNP0001608
Secondary Accession NumbersNone
Natural Product Identification
Common NameTenellic acid A
Provided ByNPAtlasNPAtlas Logo
Description6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Tenellic acid A is found in Dendrospora tenella. It was first documented in 1999 (PMID: 10217713). Based on a literature review very few articles have been published on 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid.
Structure
Data?1628564138
Synonyms
ValueSource
6-(2-Formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoateGenerator
Tenellate aGenerator
Chemical FormulaC22H26O7
Average Mass402.4430 Da
Monoisotopic Mass402.16785 Da
IUPAC Name6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid
Traditional Name6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C(C([H])=C2C([H])=O)C([H])([H])[H])C([H])=C([H])C(=C1OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C22H26O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-12,18,24H,8H2,1-5H3,(H,25,26)/t18-/m0/s1
InChI KeyYZWSXDKWBMBIFO-UHFFFAOYSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Dendrospora tenella
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • O-methoxybenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzylether
  • Hydroxybenzaldehyde
  • Anisole
  • Benzaldehyde
  • Phenoxy compound
  • Benzoyl
  • M-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Aryl-aldehyde
  • 1-hydroxy-4-unsubstituted benzenoid
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • 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
logP10(3.8) g/LALOGPS
logP10(4.44) g/LChemAxon
logS10(-4.3) g/LALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.28 m³·mol⁻¹ChemAxon
Polarizability42.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008758
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8748550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10573163
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Oh H, Kwon TO, Gloer JB, Marvanova L, Shearer CA: Tenellic acids A-D: new bioactive diphenyl ether derivatives from the aquatic fungus Dendrospora tenella. J Nat Prod. 1999 Apr;62(4):580-3. doi: 10.1021/np980496m. [PubMed:10217713 ]