| Common Name |
Cyclovariegatin
| Description |
Cyclovariegatin is found in mushrooms. Cyclovariegatin is isolated from sporophores of Suillus grevillei (larch bolete) Cyclovariegatin belongs to the family of Benzofurans. These are organic compounds containing a benzene ring fused to a furan.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29682 (Cyclovariegatin)
| Synonyms |
Not Available
| Chemical Formlia |
C18H10O8
| Average Molecliar Weight |
354.2672
| Monoisotopic Molecliar Weight |
354.037567296
| IUPAC Name |
5-(3,4-dihydroxyphenyl)-4,11,12-trihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),4,10,12-pentaene-3,6-dione
| Traditional Name |
5-(3,4-dihydroxyphenyl)-4,11,12-trihydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),4,10,12-pentaene-3,6-dione
| CAS Registry Number |
55692-59-6
| SMILES |
OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O
| InChI Identifier |
InChI=1S/C18H10O8/c19-8-2-1-6(3-9(8)20)13-15(23)16(24)14-7-4-10(21)11(22)5-12(7)26-18(14)17(13)25/h1-5,19-23H
| InChI Key |
YXRBIRYXOSYHBV-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Benzofurans
| Sub Class |
Not Available
| Direct Parent |
Benzofurans
| Alternative Parents |
Catechols
Aryl ketones
Vinylogous acids
Heteroaromatic compounds
Furans
Polyols
Oxacyclic compounds
Enols
Hydrocarbon derivatives
| Substituents |
Benzofuran
Aryl ketone
1,2-diphenol
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Furan
Polyol
Ketone
Oxacycle
Enol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.37 mg/mLALOGPS
logP2.17ALOGPS
logP1.51ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.27ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area148.43 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.24 m3·mol-1ChemAxon
Polarizability34.02 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000868
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29682
| Metagene Link |
HMDB29682
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: ABT-639
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 22623741