Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:25:01 UTC |
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Updated at | 2022-09-07 20:25:02 UTC |
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NP-MRD ID | NP0255796 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-2,3-dihydro-1-benzopyran-4-one |
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Description | (3S)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. (3s)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-2,3-dihydro-1-benzopyran-4-one is found in Erythrina poeppigiana. Based on a literature review very few articles have been published on (3S)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one. |
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Structure | COC1=CC(O)=C2C(=O)[C@H](COC2=C1)C1=CC(CC=C(C)C)=C(O)C=C1OC InChI=1S/C22H24O6/c1-12(2)5-6-13-7-15(19(27-4)10-17(13)23)16-11-28-20-9-14(26-3)8-18(24)21(20)22(16)25/h5,7-10,16,23-24H,6,11H2,1-4H3/t16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H24O6 |
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Average Mass | 384.4280 Da |
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Monoisotopic Mass | 384.15729 Da |
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IUPAC Name | (3S)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | (3S)-5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-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@H](COC2=C1)C1=CC(CC=C(C)C)=C(O)C=C1OC |
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InChI Identifier | InChI=1S/C22H24O6/c1-12(2)5-6-13-7-15(19(27-4)10-17(13)23)16-11-28-20-9-14(26-3)8-18(24)21(20)22(16)25/h5,7-10,16,23-24H,6,11H2,1-4H3/t16-/m1/s1 |
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InChI Key | RGXQEROHDTYEQG-MRXNPFEDSA-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 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | 3'-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 3'-prenylated isoflavanone
- 2p-methoxyisoflavonoid-skeleton
- 7-methoxyisoflavonoid-skeleton
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenoxy compound
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen 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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