Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:32:43 UTC |
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Updated at | 2021-06-30 00:18:28 UTC |
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NP-MRD ID | NP0043029 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL3092704 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ is found in Disporum viridescens. It was first documented in 2013 (Cho, N., et al.). Based on a literature review very few articles have been published on CHEMBL3092704. |
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Structure | [H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H] InChI=1S/C27H34O14/c1-11-18(29)20(31)22(33)26(38-11)40-15-7-5-4-6-13(15)10-37-25(35)17-16(9-8-14(28)24(17)36-3)41-27-23(34)21(32)19(30)12(2)39-27/h4-9,11-12,18-23,26-34H,10H2,1-3H3/t11-,12-,18-,19-,20+,21+,22+,23+,26-,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H34O14 |
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Average Mass | 582.5550 Da |
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Monoisotopic Mass | 582.19486 Da |
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IUPAC Name | (2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate |
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Traditional Name | (2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C27H34O14/c1-11-18(29)20(31)22(33)26(38-11)40-15-7-5-4-6-13(15)10-37-25(35)17-16(9-8-14(28)24(17)36-3)41-27-23(34)21(32)19(30)12(2)39-27/h4-9,11-12,18-23,26-34H,10H2,1-3H3/t11-,12-,18-,19-,20+,21+,22+,23+,26-,27-/m0/s1 |
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InChI Key | FQNZBWAGSCRTKN-PMQWOQERSA-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, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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 | Species Name | Source | Reference |
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Disporum viridescens | JEOL database | - Cho, N., et al, J. Nat. Prod. 76, 2291 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- M-hydroxybenzoic acid ester
- O-glycosyl compound
- O-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzyloxycarbonyl
- Methoxyphenol
- Benzoic acid or derivatives
- 4-alkoxyphenol
- Anisole
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Phenol ether
- Phenol
- Sugar acid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- 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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