| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 09:22:38 UTC |
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| Updated at | 2022-09-11 09:22:38 UTC |
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| NP-MRD ID | NP0312522 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-[5,7-bis(acetyloxy)-3-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-8-yl]-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl acetate |
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| Description | 4-[5,7-Bis(acetyloxy)-3-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on 4-[5,7-bis(acetyloxy)-3-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate. |
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| Structure | CC(=O)OC1=CC=C(C=C1)C1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)C1C1=C2OC(=CC(=O)C2=C(OC(C)=O)C=C1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1 InChI=1S/C44H34O18/c1-19(45)54-28-11-8-26(9-12-28)43-41(42(53)39-34(58-23(5)49)15-29(55-20(2)46)16-35(39)62-43)40-37(60-25(7)51)18-36(59-24(6)50)38-30(52)17-32(61-44(38)40)27-10-13-31(56-21(3)47)33(14-27)57-22(4)48/h8-18,41,43H,1-7H3 |
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| Synonyms | | Value | Source |
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| 4-[5,7-Bis(acetyloxy)-3-[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetic acid | Generator |
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| Chemical Formula | C44H34O18 |
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| Average Mass | 850.7380 Da |
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| Monoisotopic Mass | 850.17451 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1=CC=C(C=C1)C1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)C1C1=C2OC(=CC(=O)C2=C(OC(C)=O)C=C1OC(C)=O)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1 |
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| InChI Identifier | InChI=1S/C44H34O18/c1-19(45)54-28-11-8-26(9-12-28)43-41(42(53)39-34(58-23(5)49)15-29(55-20(2)46)16-35(39)62-43)40-37(60-25(7)51)18-36(59-24(6)50)38-30(52)17-32(61-44(38)40)27-10-13-31(56-21(3)47)33(14-27)57-22(4)48/h8-18,41,43H,1-7H3 |
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| InChI Key | FPYYLJWZQBPFMX-UHFFFAOYSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Biflavonoids and polyflavonoids |
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| Direct Parent | Biflavonoids and polyflavonoids |
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| Alternative Parents | |
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| Substituents | - Bi- and polyflavonoid skeleton
- Pyranoisoflavonoid
- Flavanone
- Flavone
- Isoflavanone
- Flavan
- Isoflavan
- Isoflavonoid skeleton
- Isoflavonoid
- Stilbene
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Phenol ester
- Phenoxy compound
- Aryl alkyl ketone
- Aryl ketone
- Pyranone
- Alkyl aryl ether
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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