| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 00:59:58 UTC |
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| Updated at | 2022-04-28 00:59:58 UTC |
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| NP-MRD ID | NP0054744 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2',4'-Dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone |
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| Description | 2',4'-Dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2',4'-dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone is considered to be a flavonoid. 2',4'-Dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone is found in Lonchocarpus neuroscapha. Based on a literature review very few articles have been published on 2',4'-Dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone. |
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| Structure | CC(C)(C=C)C1=C(O)C=CC(C(=O)\C=C\C2=CC=CC=C2)=C1O InChI=1S/C20H20O3/c1-4-20(2,3)18-17(22)13-11-15(19(18)23)16(21)12-10-14-8-6-5-7-9-14/h4-13,22-23H,1H2,2-3H3/b12-10+ |
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| Synonyms | Not Available |
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| Chemical Formula | C20H20O3 |
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| Average Mass | 308.3770 Da |
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| Monoisotopic Mass | 308.14124 Da |
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| IUPAC Name | (2E)-1-[2,4-dihydroxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-phenylprop-2-en-1-one |
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| Traditional Name | (2E)-1-[2,4-dihydroxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-phenylprop-2-en-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(C=C)C1=C(O)C=CC(C(=O)\C=C\C2=CC=CC=C2)=C1O |
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| InChI Identifier | InChI=1S/C20H20O3/c1-4-20(2,3)18-17(22)13-11-15(19(18)23)16(21)12-10-14-8-6-5-7-9-14/h4-13,22-23H,1H2,2-3H3/b12-10+ |
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| InChI Key | ATYPSCXFVMUEII-ZRDIBKRKSA-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 | | Species Name | Source | Reference |
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| Lonchocarpus neuroscapha | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Linear 1,3-diarylpropanoids |
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| Sub Class | Chalcones and dihydrochalcones |
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| Direct Parent | 2'-Hydroxychalcones |
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| Alternative Parents | |
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| Substituents | - 2'-hydroxychalcone
- Cinnamylphenol
- Cinnamic acid or derivatives
- Phenylpropane
- Benzoyl
- Aryl ketone
- Styrene
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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