Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:45:36 UTC |
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Updated at | 2022-09-09 21:45:36 UTC |
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NP-MRD ID | NP0290880 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-methoxy-8,8-dimethyl-10-[(2e)-2-methylbut-2-enoyl]-4-phenylpyrano[3,2-g]chromen-2-one |
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Description | 4-Phenyl-5-methoxy-8,8-dimethyl-10-(2-methyl-2-butenoyl)-2H,8H-benzo[1,2-b:5,4-B']dipyran-2-one belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. 5-methoxy-8,8-dimethyl-10-[(2e)-2-methylbut-2-enoyl]-4-phenylpyrano[3,2-g]chromen-2-one is found in Calophyllum inophyllum. Based on a literature review very few articles have been published on 4-Phenyl-5-methoxy-8,8-dimethyl-10-(2-methyl-2-butenoyl)-2H,8H-benzo[1,2-b:5,4-B']dipyran-2-one. |
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Structure | COC1=C2C(OC(=O)C=C2C2=CC=CC=C2)=C(C(=O)C(\C)=C\C)C2=C1C=CC(C)(C)O2 InChI=1S/C26H24O5/c1-6-15(2)22(28)21-24-17(12-13-26(3,4)31-24)23(29-5)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ |
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Synonyms | Not Available |
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Chemical Formula | C26H24O5 |
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Average Mass | 416.4730 Da |
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Monoisotopic Mass | 416.16237 Da |
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IUPAC Name | 5-methoxy-8,8-dimethyl-10-[(2E)-2-methylbut-2-enoyl]-4-phenyl-2H,8H-pyrano[3,2-g]chromen-2-one |
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Traditional Name | 5-methoxy-8,8-dimethyl-10-[(2E)-2-methylbut-2-enoyl]-4-phenylpyrano[3,2-g]chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2C(OC(=O)C=C2C2=CC=CC=C2)=C(C(=O)C(\C)=C\C)C2=C1C=CC(C)(C)O2 |
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InChI Identifier | InChI=1S/C26H24O5/c1-6-15(2)22(28)21-24-17(12-13-26(3,4)31-24)23(29-5)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ |
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InChI Key | SOLNITJBOXPFJO-GIDUJCDVSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Neoflavonoids |
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Sub Class | Prenylated neoflavonoids |
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Direct Parent | Prenylated neoflavonoids |
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Alternative Parents | |
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Substituents | - Prenylated neoflavonoid
- Pyranoneoflavonoid
- 4-phenylcoumarin
- Pyranocoumarin
- Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- Aryl ketone
- Pyranone
- Alkyl aryl ether
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Acryloyl-group
- Heteroaromatic compound
- Alpha,beta-unsaturated ketone
- Enone
- Lactone
- Ketone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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