| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:39:37 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019965 |
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| Identification |
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| Common Name | 4'-Demethylepipodophyllotoxin |
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| Class | Small Molecule |
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| Description | An organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| (-)-4'-Demethylepipodophyllotoxin | ChEBI | | 4'-Demethyl-9-epipodophyllotoxin | ChEBI | | 4'-O-Demethyl-4-epipodophyllotoxin | ChEBI | | 4'-O-Demethylepipodophyllotoxin | ChEBI | | DMEP | ChEBI | | Epi-4'-demethylpodophyllotoxin | ChEBI | | 4'-Demethyl epipodophyllotoxin | MeSH | | 4'-Demethylepipodophyllotoxin | MeSH |
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| Chemical Formula | C21H20O8 |
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| Average Molecular Mass | 400.383 g/mol |
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| Monoisotopic Mass | 400.116 g/mol |
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| CAS Registry Number | 6559-91-7 |
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| IUPAC Name | (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one |
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| Traditional Name | (10R,11R,15R,16S)-16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one |
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| SMILES | [H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O |
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| InChI Identifier | InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 |
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| InChI Key | YVCVYCSAAZQOJI-JHQYFNNDSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one). |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Lignan lactones |
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| Sub Class | Podophyllotoxins |
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| Direct Parent | Podophyllotoxins |
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| Alternative Parents | |
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| Substituents | - Podophyllotoxin
- 1-aryltetralin lignan
- Linear furanonaphthodioxole
- Naphthofuran
- Methoxyphenol
- M-dimethoxybenzene
- Dimethoxybenzene
- Tetralin
- Benzodioxole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Phenol
- Benzenoid
- Gamma butyrolactone
- Monocyclic benzene moiety
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0009500000-417de66041d7ba2d065d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-0139100000-94611e3fb44681f14b3e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uy0-0249000000-a2f9544be5a24fe06d6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-2f7f7444a401e68ba121 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0532-0009000000-e3e5ac446f698d0b93c1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fs9-0029000000-69a33af6edc10bea6d20 | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 74422 |
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| PubChem Compound ID | 122797 |
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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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