| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-20 22:51:07 UTC |
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| Updated at | 2021-06-30 00:14:52 UTC |
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| NP-MRD ID | NP0040775 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (7R,8R)-threo-(E)-4,7-dihydroxy-9,9'-diisovaleroyloxy-3,3'-dimethoxy-7'-e+ |
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| Provided By | JEOL Database |
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| Description | CHEMBL4587287 belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (7R,8R)-threo-(E)-4,7-dihydroxy-9,9'-diisovaleroyloxy-3,3'-dimethoxy-7'-e+ is found in Nannoglottis carpesioides. (7R,8R)-threo-(E)-4,7-dihydroxy-9,9'-diisovaleroyloxy-3,3'-dimethoxy-7'-e+ was first documented in 2011 (Xue, C.-B., et al.). Based on a literature review very few articles have been published on CHEMBL4587287. |
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| Structure | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H40O9/c1-19(2)14-28(32)37-13-7-8-21-9-12-24(26(16-21)36-6)39-27(18-38-29(33)15-20(3)4)30(34)22-10-11-23(31)25(17-22)35-5/h7-12,16-17,19-20,27,30-31,34H,13-15,18H2,1-6H3/b8-7+/t27-,30-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H40O9 |
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| Average Mass | 544.6410 Da |
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| Monoisotopic Mass | 544.26723 Da |
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| IUPAC Name | (2E)-3-(4-{[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(3-methylbutanoyl)oxy]propan-2-yl]oxy}-3-methoxyphenyl)prop-2-en-1-yl 3-methylbutanoate |
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| Traditional Name | (2E)-3-(4-{[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(3-methylbutanoyl)oxy]propan-2-yl]oxy}-3-methoxyphenyl)prop-2-en-1-yl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C30H40O9/c1-19(2)14-28(32)37-13-7-8-21-9-12-24(26(16-21)36-6)39-27(18-38-29(33)15-20(3)4)30(34)22-10-11-23(31)25(17-22)35-5/h7-12,16-17,19-20,27,30-31,34H,13-15,18H2,1-6H3/b8-7+/t27-,30-/m1/s1 |
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| InChI Key | BNPCIGKUSXWQMX-FQTWUVKASA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | 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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Lignans, neolignans and related compounds |
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| Alternative Parents | |
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| Substituents | - Neolignan skeleton
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Ether
- Aromatic alcohol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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