Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:43:55 UTC |
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Updated at | 2022-09-12 06:43:55 UTC |
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NP-MRD ID | NP0325742 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[7-hydroxy-6-(1-hydroxy-2-methylbut-3-en-2-yl)-3,4-dihydro-2h-1-benzopyran-3-yl]benzene-1,3-diol |
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Description | Millinolol belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. 4-[7-hydroxy-6-(1-hydroxy-2-methylbut-3-en-2-yl)-3,4-dihydro-2h-1-benzopyran-3-yl]benzene-1,3-diol is found in Endosamara racemosa. Based on a literature review very few articles have been published on Millinolol. |
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Structure | CC(CO)(C=C)C1=CC2=C(OCC(C2)C2=CC=C(O)C=C2O)C=C1O InChI=1S/C20H22O5/c1-3-20(2,11-21)16-7-12-6-13(10-25-19(12)9-18(16)24)15-5-4-14(22)8-17(15)23/h3-5,7-9,13,21-24H,1,6,10-11H2,2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O5 |
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Average Mass | 342.3910 Da |
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Monoisotopic Mass | 342.14672 Da |
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IUPAC Name | 4-[7-hydroxy-6-(1-hydroxy-2-methylbut-3-en-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol |
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Traditional Name | 4-[7-hydroxy-6-(1-hydroxy-2-methylbut-3-en-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(CO)(C=C)C1=CC2=C(OCC(C2)C2=CC=C(O)C=C2O)C=C1O |
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InChI Identifier | InChI=1S/C20H22O5/c1-3-20(2,11-21)16-7-12-6-13(10-25-19(12)9-18(16)24)15-5-4-14(22)8-17(15)23/h3-5,7-9,13,21-24H,1,6,10-11H2,2H3 |
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InChI Key | QOZHPHRDTAIBDR-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 isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. |
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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 | Isoflavanols |
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Alternative Parents | |
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Substituents | - Hydroxyisoflavonoid
- Isoflavanol
- Chromane
- Benzopyran
- 1-benzopyran
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- 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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