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Record Information
Version2.0
Created at2021-01-06 04:47:37 UTC
Updated at2021-07-15 17:30:23 UTC
NP-MRD IDNP0019220
Secondary Accession NumbersNone
Natural Product Identification
Common NameAgnestin A
Provided ByNPAtlasNPAtlas Logo
DescriptionAgnestin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Agnestin A is found in Paecilomyces variotii. Based on a literature review very few articles have been published on agnestin A.
Structure
Data?1624571426
SynonymsNot Available
Chemical FormulaC15H12O6
Average Mass288.2550 Da
Monoisotopic Mass288.06339 Da
IUPAC Name(1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylic acid
Traditional Name(1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC2=C([C@H]([C@H]1O)C(O)=O)C(=O)C1=C(O2)C=CC=C1O
InChI Identifier
InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1
InChI KeyPFGOJDXPCPCBJM-OLZOCXBDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Paecilomyces variotiiNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.19ALOGPS
logP1.3ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.61 m³·mol⁻¹ChemAxon
Polarizability27.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA026367
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID88294701
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146672232
PDB IDNot Available
ChEBI ID152052
Good Scents IDNot Available
References
General References