Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 18:56:05 UTC |
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Updated at | 2022-09-05 18:56:05 UTC |
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NP-MRD ID | NP0218311 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]henicosa-1(20),17(21),18-trien-12-yl]acetic acid |
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Description | 2-[8,14,18,19-Tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]Henicosa-1(20),17(21),18-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. [8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]henicosa-1(20),17(21),18-trien-12-yl]acetic acid is found in Acalypha indica. 2-[8,14,18,19-Tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]Henicosa-1(20),17(21),18-trien-12-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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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(O)C(=O)O4)C(CC(O)=O)C(=O)OC2C1O InChI=1S/C27H24O19/c28-5-12-18(36)21-22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)20-15(7)14(19(37)26(41)43-20)8(4-13(32)33)25(40)44-21/h1-3,8,12,14,18-19,21-22,27-31,34-37H,4-5H2,(H,32,33) |
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Synonyms | Value | Source |
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2-[8,14,18,19-Tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0,.0,]henicosa-1(20),17(21),18-trien-12-yl]acetate | Generator | 2-[8,14,18,19-Tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]henicosa-1(20),17(21),18-trien-12-yl]acetate | Generator |
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Chemical Formula | C27H24O19 |
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Average Mass | 652.4700 Da |
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Monoisotopic Mass | 652.09118 Da |
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IUPAC Name | 2-[8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]henicosa-1(20),17(21),18-trien-12-yl]acetic acid |
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Traditional Name | [8,14,18,19-tetrahydroxy-7-(hydroxymethyl)-2,11,15-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,10,16-tetraoxatetracyclo[11.7.1.0⁴,⁹.0¹⁷,²¹]henicosa-1(20),17(21),18-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(O)C(=O)O4)C(CC(O)=O)C(=O)OC2C1O |
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InChI Identifier | InChI=1S/C27H24O19/c28-5-12-18(36)21-22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)20-15(7)14(19(37)26(41)43-20)8(4-13(32)33)25(40)44-21/h1-3,8,12,14,18-19,21-22,27-31,34-37H,4-5H2,(H,32,33) |
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InChI Key | DHIUETZAWAZMBO-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 alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- 3,4-dihydrocoumarin
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Benzoic acid or derivatives
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Primary alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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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