| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 12:57:40 UTC |
|---|
| Update Date | 2016-11-09 01:23:18 UTC |
|---|
| Accession Number | CHEM045230 |
|---|
| Identification |
|---|
| Common Name | visnadine |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Visnadin | MeSH | | Visnagan | MeSH | | Carduben | MeSH | | Visnadine | KEGG | | (9R,10R)-10-(Acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl (2R)-2-methylbutanoic acid | Generator |
|
|---|
| Chemical Formula | C21H24O7 |
|---|
| Average Molecular Mass | 388.416 g/mol |
|---|
| Monoisotopic Mass | 388.152 g/mol |
|---|
| CAS Registry Number | 477-32-7 |
|---|
| IUPAC Name | (9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate |
|---|
| Traditional Name | (9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate |
|---|
| SMILES | [H][C@@](C)(CC)C(=O)O[C@]1([H])[C@]([H])(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 |
|---|
| InChI Identifier | InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 |
|---|
| InChI Key | GVBNSPFBYXGREE-CXWAGAITSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Coumarins and derivatives |
|---|
| Sub Class | Pyranocoumarins |
|---|
| Direct Parent | Angular pyranocoumarins |
|---|
| Alternative Parents | |
|---|
| Substituents | - Angular pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-2029000000-98341d5c3aa709d5d190 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9256000000-ddd0317067ce3bdfa34d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4v-9220000000-493def8c2127e50f78d5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000j-2009000000-e1933089733fce769db5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pbm-7459000000-e1bb3ba3736f00ab6fda | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9320000000-253e604cd36897340ad6 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DB13355 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00002504 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Visnadine |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 442151 |
|---|
| Kegg Compound ID | C09316 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
