Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 22:17:50 UTC |
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Updated at | 2022-06-29 22:17:50 UTC |
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NP-MRD ID | NP0141211 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pedunsaponin A |
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Description | Pedunsaponin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2019 (PMID: 31698793). Based on a literature review a significant number of articles have been published on Pedunsaponin A (PMID: 35439342) (PMID: 34729900) (PMID: 34098426) (PMID: 31277361). |
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Structure | CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(O)=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)C2=O InChI=1S/C42H66O15/c1-37(2)14-15-38(3)20(16-37)19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-41(23,6)42(19,7)33(51)32(38)50)55-36-29(49)30(28(48)31(57-36)34(52)53)56-35-27(47)26(46)25(45)21(17-43)54-35/h8,20-31,33,35-36,43-49,51H,9-18H2,1-7H3,(H,52,53)/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,35-,36+,38-,39-,40-,41+,42-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C42H66O15 |
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Average Mass | 810.9750 Da |
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Monoisotopic Mass | 810.44017 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(O)=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)C2=O |
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InChI Identifier | InChI=1S/C42H66O15/c1-37(2)14-15-38(3)20(16-37)19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-41(23,6)42(19,7)33(51)32(38)50)55-36-29(49)30(28(48)31(57-36)34(52)53)56-35-27(47)26(46)25(45)21(17-43)54-35/h8,20-31,33,35-36,43-49,51H,9-18H2,1-7H3,(H,52,53)/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,35-,36+,38-,39-,40-,41+,42-/m0/s1 |
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InChI Key | QAZTYSZGLJXCHN-PFVMXIPDSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Beta-hydroxy acid
- Fatty acyl
- Pyran
- Oxane
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | - Chen H, Ma Y, Zhou Y, Yue G, Yang C, Zhang M, Jiang C, Qiu X, Luo L, Chang X: Pharmacophore identification, virtual screening and activity verification of pedunsaponin A on target proteins PcAdv and PcnWAS of Pomacea canaliculata. Pest Manag Sci. 2022 Jul;78(7):3098-3107. doi: 10.1002/ps.6936. Epub 2022 May 6. [PubMed:35439342 ]
- Yang C, Ma Y, Wang B, Wang Y, Liu J, Jiang C, Zhang M, Qiu X, Luo L, Chen H: Identification and functional verification of the target protein of pedunsaponin A in the gills of Pomacea canaliculata. Pest Manag Sci. 2022 Mar;78(3):947-954. doi: 10.1002/ps.6704. Epub 2021 Nov 16. [PubMed:34729900 ]
- Yang C, Zhang Y, Zhou Y, Chen H, Lv T, Luo L, Qiu X, Zhang M, Qin G, Gong G: Screening and functional verification of the target protein of pedunsaponin A in the killing of Pomacea canaliculata. Ecotoxicol Environ Saf. 2021 Sep 1;220:112393. doi: 10.1016/j.ecoenv.2021.112393. Epub 2021 Jun 5. [PubMed:34098426 ]
- Yang C, Lv T, Zhang Y, Wang B, Zhao X, Zhang M, Gong G, Chang X, Yue G, Qiu X, Luo L, Chen H: Study of the Differentially Expressed Genes in the Pomacea canaliculata Transcriptome after Treatment with Pedunsaponin A. Metabolites. 2019 Nov 6;9(11). pii: metabo9110268. doi: 10.3390/metabo9110268. [PubMed:31698793 ]
- Yang C, Lv T, Wang B, Qiu X, Luo L, Zhang M, Yue G, Qin G, Xie D, Chen H: The Damaging Effects of Pedunsaponin A on Pomacea canaliculata Hemocytes. Toxins (Basel). 2019 Jul 4;11(7). pii: toxins11070390. doi: 10.3390/toxins11070390. [PubMed:31277361 ]
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