Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:05:31 UTC |
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Updated at | 2022-09-12 03:05:31 UTC |
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NP-MRD ID | NP0323575 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | CHEMBL3590578 belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Clematis tashiroi. Based on a literature review very few articles have been published on CHEMBL3590578. |
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Structure | OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C30H34O17/c31-11-19-23(37)25(39)28(42)30(45-19)47-22(36)8-4-14-2-6-16(33)18(10-14)44-29-27(41)26(40)24(38)20(46-29)12-43-21(35)7-3-13-1-5-15(32)17(34)9-13/h1-10,19-20,23-34,37-42H,11-12H2/b7-3+,8-4+/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H34O17 |
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Average Mass | 666.5850 Da |
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Monoisotopic Mass | 666.17960 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C30H34O17/c31-11-19-23(37)25(39)28(42)30(45-19)47-22(36)8-4-14-2-6-16(33)18(10-14)44-29-27(41)26(40)24(38)20(46-29)12-43-21(35)7-3-13-1-5-15(32)17(34)9-13/h1-10,19-20,23-34,37-42H,11-12H2/b7-3+,8-4+/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+/m1/s1 |
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InChI Key | QZBUECAZYHVZBH-SKXWEYSTSA-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 hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. |
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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 | Hydroxycinnamic acid glycosides |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid glycoside
- O-cinnamoyl glycoside
- Phenolic glycoside
- Cinnamic acid ester
- Coumaric acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Phenoxy compound
- Phenol ether
- Styrene
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Carbonyl group
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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