Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:08:31 UTC |
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Updated at | 2022-09-12 10:08:31 UTC |
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NP-MRD ID | NP0327506 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-6-yl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one |
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Description | CHEMBL3314593 belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. (2s)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-6-yl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one is found in Sophora tonkinensis. Based on a literature review very few articles have been published on CHEMBL3314593. |
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Structure | CC(C)=CCC1=CC(=CC2=C1OC(C)(C)C(O)C2)[C@@H]1CC(=O)C2=CC=C(O)C(CC=C(C)C)=C2O1 InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(33)30(5,6)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H36O5 |
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Average Mass | 476.6130 Da |
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Monoisotopic Mass | 476.25627 Da |
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IUPAC Name | (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-yl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-6-yl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=CC(=CC2=C1OC(C)(C)C(O)C2)[C@@H]1CC(=O)C2=CC=C(O)C(CC=C(C)C)=C2O1 |
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InChI Identifier | InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(33)30(5,6)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1 |
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InChI Key | NUOVQYNGOFQMCJ-QBHOUYDASA-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 flavanones. These are flavanones 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 | Flavans |
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Direct Parent | 8-prenylated flavanones |
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Alternative Parents | |
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Substituents | - 3'-prenylated flavanone
- 8-prenylated flavanone
- 3'-prenylated flavan
- Pyranoflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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