| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 11:48:57 UTC |
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| Updated at | 2022-09-12 11:48:57 UTC |
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| NP-MRD ID | NP0328388 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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| Description | (2S)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. (2s)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Paulownia tomentosa. Based on a literature review very few articles have been published on (2S)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one. |
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| Structure | CC(C)=CCCC(C)=CCCC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC(O)=CC(O)=C1 InChI=1S/C26H30O6/c1-15(2)6-4-7-16(3)8-5-9-20-21(29)13-24-25(26(20)31)22(30)14-23(32-24)17-10-18(27)12-19(28)11-17/h6,8,10-13,23,27-29,31H,4-5,7,9,14H2,1-3H3/t23-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H30O6 |
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| Average Mass | 438.5200 Da |
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| Monoisotopic Mass | 438.20424 Da |
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| IUPAC Name | (2S)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | (2S)-2-(3,5-dihydroxyphenyl)-6-(4,8-dimethylnona-3,7-dien-1-yl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCCC(C)=CCCC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC(O)=CC(O)=C1 |
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| InChI Identifier | InChI=1S/C26H30O6/c1-15(2)6-4-7-16(3)8-5-9-20-21(29)13-24-25(26(20)31)22(30)14-23(32-24)17-10-18(27)12-19(28)11-17/h6,8,10-13,23,27-29,31H,4-5,7,9,14H2,1-3H3/t23-/m0/s1 |
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| InChI Key | LCBVNVGGHHYVES-QHCPKHFHSA-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 flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
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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 | Flavans |
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| Direct Parent | Flavanones |
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| Alternative Parents | |
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| Substituents | - Hydroxyflavonoid
- Flavanone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Chromone
- 1-benzopyran
- Monoterpenoid
- Bicyclic monoterpenoid
- Benzopyran
- Chromane
- Aromatic monoterpenoid
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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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