Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 02:01:37 UTC |
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Updated at | 2022-09-12 02:01:37 UTC |
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NP-MRD ID | NP0322934 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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Description | 2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 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. 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Anodendron affine. 2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(O)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2)C(OC)C1O InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)43-29-23(36)22(35)27(40-5)25(38)28(29)41-6)12-17(10-8-15(3)4)26(16)44-31-24(37)21(34)20(33)19(13-32)42-31/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3 |
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Synonyms | Value | Source |
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2,3,5-Trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid | Generator |
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Chemical Formula | C31H46O13 |
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Average Mass | 626.6960 Da |
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Monoisotopic Mass | 626.29384 Da |
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IUPAC Name | 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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Traditional Name | 2,3,5-trihydroxy-4,6-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1C(O)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2)C(OC)C1O |
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InChI Identifier | InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)43-29-23(36)22(35)27(40-5)25(38)28(29)41-6)12-17(10-8-15(3)4)26(16)44-31-24(37)21(34)20(33)19(13-32)42-31/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3 |
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InChI Key | GEKDZZCLBIWOIO-UHFFFAOYSA-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 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
- Hexose monosaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- Sugar acid
- Cyclohexanol
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Dialkyl ether
- Polyol
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Monocarboxylic acid or derivatives
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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