Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:46:41 UTC |
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Updated at | 2022-09-09 21:46:41 UTC |
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NP-MRD ID | NP0290892 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-(acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9h,10h-pyrano[2,3-h]chromen-9-yl acetate |
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Description | 10-(Acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-4H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl acetate belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. 10-(acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9h,10h-pyrano[2,3-h]chromen-9-yl acetate is found in Pongamia pinnata. 10-(Acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-4H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(OC2=C(C=CC3=C2C(OC(C)=O)C(OC(C)=O)C(C)(C)O3)C1=O)C1=CC=CC=C1 InChI=1S/C25H24O8/c1-13(26)30-22-18-17(33-25(3,4)24(22)31-14(2)27)12-11-16-19(28)23(29-5)20(32-21(16)18)15-9-7-6-8-10-15/h6-12,22,24H,1-5H3 |
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Synonyms | Value | Source |
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10-(Acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-4H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl acetic acid | Generator |
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Chemical Formula | C25H24O8 |
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Average Mass | 452.4590 Da |
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Monoisotopic Mass | 452.14712 Da |
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IUPAC Name | 10-(acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-4H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl acetate |
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Traditional Name | 10-(acetyloxy)-3-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9H,10H-pyrano[2,3-h]chromen-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC2=C(C=CC3=C2C(OC(C)=O)C(OC(C)=O)C(C)(C)O3)C1=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C25H24O8/c1-13(26)30-22-18-17(33-25(3,4)24(22)31-14(2)27)12-11-16-19(28)23(29-5)20(32-21(16)18)15-9-7-6-8-10-15/h6-12,22,24H,1-5H3 |
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InChI Key | DAEKLSRTBVWKGC-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. |
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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 | Flavones |
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Direct Parent | 8-prenylated flavones |
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Alternative Parents | |
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Substituents | - 8-prenylated flavone
- Pyranoflavonoid
- 3-methoxyflavonoid-skeleton
- Pyranochromene
- 3-methoxychromone
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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