Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 19:03:00 UTC |
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Updated at | 2022-09-03 19:03:00 UTC |
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NP-MRD ID | NP0180658 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0⁴,⁹.0¹⁶,²⁰]icosa-1(19),16(20),17-trien-12-yl]acetic acid |
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Description | 2-[8,17,18-Trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0⁴,⁹.0¹⁶,²⁰]Icosa-1(19),16(20),17-trien-12-yl]acetic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0⁴,⁹.0¹⁶,²⁰]icosa-1(19),16(20),17-trien-12-yl]acetic acid is found in Acalypha indica. Based on a literature review very few articles have been published on 2-[8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0⁴,⁹.0¹⁶,²⁰]Icosa-1(19),16(20),17-trien-12-yl]acetic acid. |
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Structure | OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(CC(O)=O)C(=O)OC2C1O)C(=O)O4 InChI=1S/C26H22O18/c27-5-12-18(35)20-21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)19-14(7)15(25(39)41-19)8(4-13(31)32)24(38)42-20/h1-3,8,12,15,18,20-21,26-30,33-35H,4-5H2,(H,31,32) |
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Synonyms | Value | Source |
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2-[8,17,18-Trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0,.0,]icosa-1(19),16(20),17-trien-12-yl]acetate | Generator |
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Chemical Formula | C26H22O18 |
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Average Mass | 622.4440 Da |
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Monoisotopic Mass | 622.08061 Da |
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IUPAC Name | 2-[8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0^{4,9}.0^{16,20}]icosa-1(19),16(20),17-trien-12-yl]acetic acid |
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Traditional Name | [8,17,18-trihydroxy-7-(hydroxymethyl)-2,11,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,15-tetraoxatetracyclo[11.6.1.0^{4,9}.0^{16,20}]icosa-1(19),16(20),17-trien-12-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(CC(O)=O)C(=O)OC2C1O)C(=O)O4 |
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InChI Identifier | InChI=1S/C26H22O18/c27-5-12-18(35)20-21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)19-14(7)15(25(39)41-19)8(4-13(31)32)24(38)42-20/h1-3,8,12,15,18,20-21,26-30,33-35H,4-5H2,(H,31,32) |
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InChI Key | UZXATVYJVPVWRM-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Pentacarboxylic acid or derivatives
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Coumaran
- Benzofuran
- Benzoic acid or derivatives
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Carboxylic acid
- Alcohol
- Primary alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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