Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 05:38:57 UTC |
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Updated at | 2022-04-28 05:38:57 UTC |
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NP-MRD ID | NP0060632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4-Methylenedioxy-2',4'-dimethoxychalcone |
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Description | 3,4-Methylenedioxy-2',4'-dimethoxychalcone, also known as 3,4-MD-DMC, belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Thus, 3,4-methylenedioxy-2',4'-dimethoxychalcone is considered to be a flavonoid. 3,4-Methylenedioxy-2',4'-dimethoxychalcone is found in Millettia erythrocalyx. It was first documented in 2002 (PMID: 12453522). Based on a literature review very few articles have been published on 3,4-Methylenedioxy-2',4'-dimethoxychalcone. |
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Structure | COC1=CC(OC)=C(C=C1)C(=O)\C=C\C1=CC=C2OCOC2=C1 InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+ |
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Synonyms | Value | Source |
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3,4-MD-DMC | MeSH |
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Chemical Formula | C18H16O5 |
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Average Mass | 312.3210 Da |
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Monoisotopic Mass | 312.09977 Da |
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IUPAC Name | (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
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Traditional Name | (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC)=C(C=C1)C(=O)\C=C\C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+ |
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InChI Key | XMQLRMQKCIIQEY-XVNBXDOJSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Not Available |
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Direct Parent | Cinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid or derivatives
- Dimethoxybenzene
- M-dimethoxybenzene
- Benzodioxole
- Methoxybenzene
- Anisole
- Benzoyl
- Phenoxy compound
- Aryl ketone
- Styrene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Ether
- Aldehyde
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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