Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 21:02:23 UTC |
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Updated at | 2022-09-11 21:02:23 UTC |
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NP-MRD ID | NP0319808 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2s,4s,5s,6r,10s)-10-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-5-hydroxy-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate |
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Description | Pakiside 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. It was first documented in 2022 (PMID: 36127088). Based on a literature review a significant number of articles have been published on Pakiside B (PMID: 36127058) (PMID: 36127070) (PMID: 36127071) (PMID: 36127069). |
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Structure | CO[C@H]1[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)C4=CC=C(OC)C(OC)=C4)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C25H32O13/c1-31-13-5-4-11(8-14(13)32-2)22(30)35-10-25-16-12(17(27)21(25)38-25)6-7-34-23(16)37-24-20(33-3)19(29)18(28)15(9-26)36-24/h4-8,12,15-21,23-24,26-29H,9-10H2,1-3H3/t12-,15-,16-,17+,18-,19+,20-,21+,23+,24+,25-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H32O13 |
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Average Mass | 540.5180 Da |
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Monoisotopic Mass | 540.18429 Da |
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IUPAC Name | [(1S,2S,4S,5S,6R,10S)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-5-hydroxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate |
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Traditional Name | [(1S,2S,4S,5S,6R,10S)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-5-hydroxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl 3,4-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1[C@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)C4=CC=C(OC)C(OC)=C4)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C25H32O13/c1-31-13-5-4-11(8-14(13)32-2)22(30)35-10-25-16-12(17(27)21(25)38-25)6-7-34-23(16)37-24-20(33-3)19(29)18(28)15(9-26)36-24/h4-8,12,15-21,23-24,26-29H,9-10H2,1-3H3/t12-,15-,16-,17+,18-,19+,20-,21+,23+,24+,25-/m1/s1 |
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InChI Key | DRDAENUBFJKSDP-VFWWIDFWSA-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 | Not Available |
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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
- Glycosyl compound
- M-methoxybenzoic acid or derivatives
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Oxirane
- Ether
- Primary alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen 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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General References | - Zhang B, Yao B, Li X, Jing T, Zhang S, Zou H, Zhang G, Zou C: E74 knockdown represses larval development and chitin synthesis in Hyphantria cunea. Pestic Biochem Physiol. 2022 Oct;187:105216. doi: 10.1016/j.pestbp.2022.105216. Epub 2022 Aug 25. [PubMed:36127058 ]
- Li S, Xiao Q, Yang H, Huang J, Li Y: Characterization of a new Bacillus velezensis as a powerful biocontrol agent against tomato gray mold. Pestic Biochem Physiol. 2022 Oct;187:105199. doi: 10.1016/j.pestbp.2022.105199. Epub 2022 Aug 8. [PubMed:36127070 ]
- Xiang H, Li M, Xiao M, Liu M, Su X, Wang D, Li K, Chen R, Gan L, Chu K, Tian Y, Tang X, Lei X: Factors associated with risk behaviours towards hepatitis B among migrant workers: a cross-sectional study based on theory of planned behaviour. BMJ Open. 2022 Sep 20;12(9):e056452. doi: 10.1136/bmjopen-2021-056452. [PubMed:36127088 ]
- Liu X, Yang J, Chen J, Li F, Sun H, Wei J, Li B: Impact of sublethal chlorantraniliprole on epidermis of Bombyx mori during prepupal-pupal transition. Pestic Biochem Physiol. 2022 Oct;187:105200. doi: 10.1016/j.pestbp.2022.105200. Epub 2022 Aug 8. [PubMed:36127071 ]
- Castrejon-Godinez ML, Tovar-Sanchez E, Ortiz-Hernandez ML, Encarnacion-Guevara S, Martinez-Batallar AG, Hernandez-Ortiz M, Sanchez-Salinas E, Rodriguez A, Mussali-Galante P: Proteomic analysis of Burkholderia zhejiangensis CEIB S4-3 during the methyl parathion degradation process. Pestic Biochem Physiol. 2022 Oct;187:105197. doi: 10.1016/j.pestbp.2022.105197. Epub 2022 Aug 6. [PubMed:36127069 ]
- LOTUS database [Link]
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