Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:39:08 UTC |
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Updated at | 2022-09-09 22:39:08 UTC |
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NP-MRD ID | NP0291526 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (8r,9s,10s,11s)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate |
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Description | Kadsuphilin E 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. (8r,9s,10s,11s)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate is found in Kadsura philippinensis. Based on a literature review very few articles have been published on Kadsuphilin E. |
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Structure | COC1=CC2=C(C(O)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)[C@@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@@H]2OC(=O)C1=CC=CC=C1 InChI=1S/C32H36O11/c1-16-26(42-17(2)33)19-14-22(38-5)28(40-7)29(41-8)24(19)23-20(15-21(37-4)27(39-6)25(23)34)30(32(16,3)36)43-31(35)18-12-10-9-11-13-18/h9-16,26,30,34,36H,1-8H3/t16-,26-,30+,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H36O11 |
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Average Mass | 596.6290 Da |
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Monoisotopic Mass | 596.22576 Da |
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IUPAC Name | (8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate |
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Traditional Name | (8R,9S,10S,11S)-11-(acetyloxy)-3,9-dihydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C(O)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)[C@@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@@H]2OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C32H36O11/c1-16-26(42-17(2)33)19-14-22(38-5)28(40-7)29(41-8)24(19)23-20(15-21(37-4)27(39-6)25(23)34)30(32(16,3)36)43-31(35)18-12-10-9-11-13-18/h9-16,26,30,34,36H,1-8H3/t16-,26-,30+,32-/m0/s1 |
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InChI Key | AFNXBFMDLFMEHE-BIGPFATKSA-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
- Dibenzocyclooctane lignan
- Benzoate ester
- Benzoic acid or derivatives
- Anisole
- Benzoyl
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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