Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:20:43 UTC |
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Updated at | 2022-09-06 22:20:43 UTC |
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NP-MRD ID | NP0238867 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (11r,12s,13r,14s)-14-(acetyloxy)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0²,¹⁰.0⁴,⁸.0¹⁷,²¹]docosa-1(15),2(10),3,8,16,21-hexaen-11-yl benzoate |
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Description | Angustifolin B 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. (11r,12s,13r,14s)-14-(acetyloxy)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0²,¹⁰.0⁴,⁸.0¹⁷,²¹]docosa-1(15),2(10),3,8,16,21-hexaen-11-yl benzoate is found in Kadsura angustifolia. Based on a literature review very few articles have been published on Angustifolin B. |
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Structure | COC1=C2OCOC2=CC2=C1C1=C(C=C3OCOC3=C1OC)[C@H](OC(=O)C1=CC=CC=C1)[C@@H](C)[C@@H](C)[C@@H]2OC(C)=O InChI=1S/C31H30O10/c1-15-16(2)26(41-31(33)18-9-7-6-8-10-18)20-12-22-28(39-14-37-22)30(35-5)24(20)23-19(25(15)40-17(3)32)11-21-27(29(23)34-4)38-13-36-21/h6-12,15-16,25-26H,13-14H2,1-5H3/t15-,16+,25+,26-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H30O10 |
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Average Mass | 562.5710 Da |
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Monoisotopic Mass | 562.18390 Da |
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IUPAC Name | (11R,12S,13R,14S)-14-(acetyloxy)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(15),2(10),3,8,16,21-hexaen-11-yl benzoate |
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Traditional Name | (11R,12S,13R,14S)-14-(acetyloxy)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0^{2,10}.0^{4,8}.0^{17,21}]docosa-1(15),2(10),3,8,16,21-hexaen-11-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC2=C1C1=C(C=C3OCOC3=C1OC)[C@H](OC(=O)C1=CC=CC=C1)[C@@H](C)[C@@H](C)[C@@H]2OC(C)=O |
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InChI Identifier | InChI=1S/C31H30O10/c1-15-16(2)26(41-31(33)18-9-7-6-8-10-18)20-12-22-28(39-14-37-22)30(35-5)24(20)23-19(25(15)40-17(3)32)11-21-27(29(23)34-4)38-13-36-21/h6-12,15-16,25-26H,13-14H2,1-5H3/t15-,16+,25+,26-/m1/s1 |
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InChI Key | VDFXOVLRZXESAA-MLOZROLSSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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
- Dibenzocyclooctane lignan
- Benzoate ester
- Benzoic acid or derivatives
- Benzodioxole
- Benzoyl
- Anisole
- Alkyl aryl ether
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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