Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 06:04:32 UTC |
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Updated at | 2022-09-05 06:04:32 UTC |
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NP-MRD ID | NP0208884 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Description | {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 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. {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is a very strong basic compound (based on its pKa). |
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Structure | CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCNCC(CCN2)OC(C)=O)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C37H51N3O14/c1-20-29(43)32(46)34(54-36-33(47)31(45)30(44)27(53-36)19-49-35(48)23-7-4-3-5-8-23)37(50-20)52-24-11-9-22(10-12-24)26-17-28(42)40-15-6-14-38-18-25(13-16-39-26)51-21(2)41/h3-5,7-12,20,25-27,29-34,36-39,43-47H,6,13-19H2,1-2H3,(H,40,42) |
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Synonyms | Value | Source |
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{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoic acid | Generator |
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Chemical Formula | C37H51N3O14 |
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Average Mass | 761.8220 Da |
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Monoisotopic Mass | 761.33710 Da |
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IUPAC Name | {6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Traditional Name | {6-[(2-{4-[11-(acetyloxy)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCNCC(CCN2)OC(C)=O)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O |
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InChI Identifier | InChI=1S/C37H51N3O14/c1-20-29(43)32(46)34(54-36-33(47)31(45)30(44)27(53-36)19-49-35(48)23-7-4-3-5-8-23)37(50-20)52-24-11-9-22(10-12-24)26-17-28(42)40-15-6-14-38-18-25(13-16-39-26)51-21(2)41/h3-5,7-12,20,25-27,29-34,36-39,43-47H,6,13-19H2,1-2H3,(H,40,42) |
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InChI Key | ZOZODACRUKLCRI-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
- Macrolactam
- Beta amino acid or derivatives
- Disaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Oxane
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary alcohol
- Polyol
- Secondary amine
- Secondary aliphatic amine
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Acetal
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organopnictogen 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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