Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:38:54 UTC |
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Updated at | 2021-07-15 16:48:22 UTC |
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NP-MRD ID | NP0004148 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Acetylstachyflin |
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Provided By | NPAtlas |
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Description | Acetylstachyflin is found in Stachybotrys and Stachybotrys sp. RF-7260. It was first documented in 2002 (PMID: 12002997). Based on a literature review very few articles have been published on (1S,13R,14S,17S,19S)-7,10-dihydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,6,8,10-tetraen-19-yl acetate (PMID: 12014438) (PMID: 12002998). |
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Structure | [H]OC1=C([H])C2=C(C3=C1C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]1(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])C2=O InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-25(19)24(13,5)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19-,20-,24+,25-/m0/s1 |
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Synonyms | Value | Source |
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(1S,13R,14S,17S,19S)-7,10-Dihydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3,6,8,10-tetraen-19-yl acetic acid | Generator |
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Chemical Formula | C25H33NO5 |
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Average Mass | 427.5410 Da |
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Monoisotopic Mass | 427.23587 Da |
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IUPAC Name | (1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-19-yl acetate |
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Traditional Name | (1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3(11),4(8),9-trien-19-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC[C@H]2C(C)(C)[C@H](CC[C@]22OC3=C4CNC(=O)C4=CC(O)=C3C[C@]12C)OC(C)=O |
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InChI Identifier | InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-25(19)24(13,5)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19-,20-,24+,25-/m0/s1 |
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InChI Key | PYXJLZDIRGAZQG-RGXVLITJSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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Classification | Not classified |
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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 | - Minagawa K, Kouzuki S, Yoshimoto J, Kawamura Y, Tani H, Iwata T, Terui Y, Nakai H, Yagi S, Hattori N, Fujiwara T, Kamigauchi T: Stachyflin and acetylstachyflin, novel anti-influenza A virus substances, produced by Stachybotrys sp. RF-7260. I. Isolation, structure elucidation and biological activities. J Antibiot (Tokyo). 2002 Feb;55(2):155-64. doi: 10.7164/antibiotics.55.155. [PubMed:12002997 ]
- Minagawa K, Kouzuki S, Tani H, Ishii K, Tanimoto T, Terui Y, Kamigauchi T: Novel stachyflin derivatives from Stachybotrys sp. RF-7260. Fermentation, isolation, structure elucidation and biological activities. J Antibiot (Tokyo). 2002 Mar;55(3):239-48. doi: 10.7164/antibiotics.55.239. [PubMed:12014438 ]
- Minagawa K, Kouzuki S, Kamigauchi T: Stachyflin and acetylstachyflin, novel anti-influenza A virus substances, produced by Stachybotrys sp. RF-7260. II. Synthesis and preliminary structure-activity relationships of stachyflin derivatives. J Antibiot (Tokyo). 2002 Feb;55(2):165-71. doi: 10.7164/antibiotics.55.165. [PubMed:12002998 ]
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