Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:17:50 UTC |
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Updated at | 2022-09-10 00:17:50 UTC |
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NP-MRD ID | NP0292662 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4ar,6r,7r,8s)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | CHEMBL451273 belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2s,4ar,6r,7r,8s)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Cistanche tubulosa, Globularia trichosantha and Orobanche crenata. Based on a literature review very few articles have been published on CHEMBL451273. |
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Structure | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](CO)O[C@H]3OC[C@@H](OC23)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27?,28-,29+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H34O15 |
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Average Mass | 622.5760 Da |
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Monoisotopic Mass | 622.18977 Da |
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IUPAC Name | (2S,4aR,6R,7R,8S)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | (2S,4aR,6R,7R,8S)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](CO)O[C@H]3OC[C@@H](OC23)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27?,28-,29+/m0/s1 |
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InChI Key | FPOYEEKZOOLVJA-CROSMTIUSA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Pyranodioxin
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Para-dioxane
- Monocyclic benzene moiety
- Fatty acyl
- Oxane
- Benzenoid
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Alcohol
- Primary 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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