Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:59:11 UTC |
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Updated at | 2022-09-03 23:59:12 UTC |
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NP-MRD ID | NP0184769 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,4s)-4-{6-[(2s,3s)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,7-diol |
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Description | (2R,3S,4S)-4-{6-[(2S,3S)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. (2r,3s,4s)-4-{6-[(2s,3s)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,7-diol is found in Colophospermum mopane. Based on a literature review very few articles have been published on (2R,3S,4S)-4-{6-[(2S,3S)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol. |
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Structure | O[C@H]1CC2=CC=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1[C@H]1[C@H](O)[C@H](OC2=CC(O)=CC=C12)C1=CC=C(O)C(O)=C1 InChI=1S/C30H26O10/c31-15-3-1-13-9-22(36)30(39-23(13)11-15)18-6-8-20(34)27(37)26(18)25-17-5-4-16(32)12-24(17)40-29(28(25)38)14-2-7-19(33)21(35)10-14/h1-8,10-12,22,25,28-38H,9H2/t22-,25-,28-,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H26O10 |
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Average Mass | 546.5280 Da |
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Monoisotopic Mass | 546.15260 Da |
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IUPAC Name | (2R,3S,4S)-4-{6-[(2S,3S)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol |
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Traditional Name | (2R,3S,4S)-4-{6-[(2S,3S)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1CC2=CC=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1[C@H]1[C@H](O)[C@H](OC2=CC(O)=CC=C12)C1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C30H26O10/c31-15-3-1-13-9-22(36)30(39-23(13)11-15)18-6-8-20(34)27(37)26(18)25-17-5-4-16(32)12-24(17)40-29(28(25)38)14-2-7-19(33)21(35)10-14/h1-8,10-12,22,25,28-38H,9H2/t22-,25-,28-,29+,30-/m0/s1 |
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InChI Key | USCPDPFKWIUTTL-VJZAKFRDSA-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 flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. |
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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 | Flavan-3-ols |
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Alternative Parents | |
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Substituents | - 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Neoflavan
- Neoflavonoid skeleton
- Chromane
- Benzopyran
- 1-benzopyran
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Alcohol
- 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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