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Record Information
Version2.0
Created at2022-04-28 16:41:49 UTC
Updated at2022-04-28 16:41:49 UTC
NP-MRD IDNP0071311
Secondary Accession NumbersNone
Natural Product Identification
Common NameNidulalin B
DescriptionMethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Nidulalin B is found in Aspergillus latus, Emericella quadrilineata, Emericella nidulans var.lata, Gelsemium sempervirens, Gelsemium sempervirens AIT.f. and Neurospora micropertusa. Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoic acidGenerator
Chemical FormulaC16H14O6
Average Mass302.2820 Da
Monoisotopic Mass302.07904 Da
IUPAC Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate
Traditional Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C(O)C=CC=C1C(=O)C1=C(O)C=C(C)C=C1O
InChI Identifier
InChI=1S/C16H14O6/c1-8-6-11(18)14(12(19)7-8)15(20)9-4-3-5-10(17)13(9)16(21)22-2/h3-7,17-19H,1-2H3
InChI KeyGCRNYQHKTZTJPJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus latusLOTUS Database
Aspergillus quadrilineatus-
Emericella nidulans var.lata-
Gelsemium sempervirensLOTUS Database
Gelsemium sempervirens AIT.f.Plant
Neurospora micropertusaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • M-cresol
  • Benzoyl
  • Resorcinol
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Methyl ester
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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
logP2.37ALOGPS
logP4.99ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.07ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.64 m³·mol⁻¹ChemAxon
Polarizability29.84 ųChemAxon
Number of Rings2ChemAxon
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 Compound10357534
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available