| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:52:17 UTC |
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| Update Date | 2016-11-09 01:23:27 UTC |
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| Accession Number | CHEM045976 |
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| Identification |
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| Common Name | Digitoxigenin |
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| Class | Small Molecule |
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| Description | Digitoxigenin is a cardenolide which is the aglycon of digitoxin. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Cerberigenin | ChEBI | | Echujetin | ChEBI | | Evonogenin | ChEBI | | Thevetigenin | ChEBI | | Uzarigenin | MeSH |
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| Chemical Formula | C23H34O4 |
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| Average Molecular Mass | 374.514 g/mol |
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| Monoisotopic Mass | 374.246 g/mol |
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| CAS Registry Number | 143-62-4 |
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| IUPAC Name | 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one |
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| Traditional Name | digitoxigenin |
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| SMILES | [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1 |
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| InChI Identifier | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
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| InChI Key | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroid lactones |
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| Direct Parent | Cardenolides and derivatives |
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| Alternative Parents | |
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| Substituents | - Cardanolide-skeleton
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- 14-hydroxysteroid
- Hydroxysteroid
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0a59-2941000000-3faff0ef96c1702ba849 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0a59-2941000000-3faff0ef96c1702ba849 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-0029000000-22b17868c8f96199106f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ap1-1159000000-3b11c77da38607826083 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fkc-7963000000-96e4bcf48e1f678f247c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-d0842525b3c2f37812d9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05i0-0009000000-fd24dca7d860386721e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r6-2019000000-098c675559f3c4b80972 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB04177 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Digitoxigenin |
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| Chemspider ID | Not Available |
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| ChEBI ID | 42219 |
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| PubChem Compound ID | 4369270 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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