Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:06:53 UTC |
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Updated at | 2022-09-12 11:06:53 UTC |
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NP-MRD ID | NP0328024 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4s,5r,6s)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxy]oxan-4-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate |
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Description | CHEMBL578973 belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (2r,3r,4s,5r,6s)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxy]oxan-4-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Fridericia patellifera. Based on a literature review very few articles have been published on CHEMBL578973. |
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Structure | OC[C@H]1O[C@@H](OC2=C(O)C=C3OC4=CC(O)=C(O)C=C4C(=O)C3=C2O)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C28H24O14/c29-10-19-23(36)27(41-20(34)6-3-11-1-4-12(30)5-2-11)25(38)28(40-19)42-26-16(33)9-18-21(24(26)37)22(35)13-7-14(31)15(32)8-17(13)39-18/h1-9,19,23,25,27-33,36-38H,10H2/b6-3+/t19-,23-,25-,27+,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H24O14 |
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Average Mass | 584.4860 Da |
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Monoisotopic Mass | 584.11661 Da |
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IUPAC Name | (2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxy]oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | (2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxy]oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC2=C(O)C=C3OC4=CC(O)=C(O)C=C4C(=O)C3=C2O)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O |
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InChI Identifier | InChI=1S/C28H24O14/c29-10-19-23(36)27(41-20(34)6-3-11-1-4-12(30)5-2-11)25(38)28(40-19)42-26-16(33)9-18-21(24(26)37)22(35)13-7-14(31)15(32)8-17(13)39-18/h1-9,19,23,25,27-33,36-38H,10H2/b6-3+/t19-,23-,25-,27+,28+/m1/s1 |
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InChI Key | PSBGFDNEOKUXLH-DHNQYRCASA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthones |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Xanthone
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Fatty acyl
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Acetal
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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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