| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 05:49:38 UTC |
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| Updated at | 2022-04-28 05:49:39 UTC |
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| NP-MRD ID | NP0060843 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Anacarduflavanone |
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| Description | (2S)-2-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8-{5-[(2R)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dimethoxyphenyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 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''. Anacarduflavanone is found in Semecarpus anacardium . Based on a literature review very few articles have been published on (2S)-2-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8-{5-[(2R)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dimethoxyphenyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one. |
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| Structure | COC1=CC(O)=C2C(=O)C[C@@H](OC2=C1)C1=CC(=C(OC)C(OC)=C1)C1=C(OC)C=C(O)C2=C1O[C@@H](CC2=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C35H30O12/c1-40-18-10-20(36)32-21(37)12-26(46-29(32)11-18)17-7-19(34(43-4)30(9-17)42-3)31-28(41-2)14-23(39)33-22(38)13-25(47-35(31)33)16-5-6-24-27(8-16)45-15-44-24/h5-11,14,25-26,36,39H,12-13,15H2,1-4H3/t25-,26+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H30O12 |
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| Average Mass | 642.6130 Da |
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| Monoisotopic Mass | 642.17373 Da |
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| IUPAC Name | (2S)-2-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8-{5-[(2R)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dimethoxyphenyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | (2S)-2-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8-{5-[(2R)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dimethoxyphenyl}-7-methoxy-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(O)=C2C(=O)C[C@@H](OC2=C1)C1=CC(=C(OC)C(OC)=C1)C1=C(OC)C=C(O)C2=C1O[C@@H](CC2=O)C1=CC2=C(OCO2)C=C1 |
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| InChI Identifier | InChI=1S/C35H30O12/c1-40-18-10-20(36)32-21(37)12-26(46-29(32)11-18)17-7-19(34(43-4)30(9-17)42-3)31-28(41-2)14-23(39)33-22(38)13-25(47-35(31)33)16-5-6-24-27(8-16)45-15-44-24/h5-11,14,25-26,36,39H,12-13,15H2,1-4H3/t25-,26+/m0/s1 |
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| InChI Key | ONKQPAHVZHQPKC-IZZNHLLZSA-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 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
- 7-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavanone
- 5-hydroxyflavonoid
- Flavan
- Chromone
- O-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Benzopyran
- Chromane
- Benzodioxole
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- 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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