| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:53:14 UTC |
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| Updated at | 2022-04-27 23:53:14 UTC |
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| NP-MRD ID | NP0053085 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone |
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| Description | 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5,8-dihydroxy-3,7,2',3',4'-pentamethoxyflavone is considered to be a flavonoid. 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone is found in Notholaena aschenborniana. Based on a literature review very few articles have been published on 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone. |
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| Structure | COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1O)C1=CC=C(OC)C(OC)=C1OC InChI=1S/C20H20O9/c1-24-11-7-6-9(16(26-3)18(11)27-4)17-20(28-5)15(23)13-10(21)8-12(25-2)14(22)19(13)29-17/h6-8,21-22H,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H20O9 |
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| Average Mass | 404.3710 Da |
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| Monoisotopic Mass | 404.11073 Da |
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| IUPAC Name | 5,8-dihydroxy-3,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-4H-chromen-4-one |
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| Traditional Name | 5,8-dihydroxy-3,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)chromen-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1O)C1=CC=C(OC)C(OC)=C1OC |
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| InChI Identifier | InChI=1S/C20H20O9/c1-24-11-7-6-9(16(26-3)18(11)27-4)17-20(28-5)15(23)13-10(21)8-12(25-2)14(22)19(13)29-17/h6-8,21-22H,1-5H3 |
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| InChI Key | AESOWAJOPILJJE-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, 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 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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| Direct Parent | 7-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 2p-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- 8-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- 3-methoxychromone
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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