Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:18:30 UTC |
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Updated at | 2022-09-12 16:18:30 UTC |
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NP-MRD ID | NP0330703 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,13s,21r)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,5,8,10,14(19),15,17-heptaen-21-yl acetate |
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Description | (1S,13S,21R)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-3(11),4(8),5,9,14,16,18-heptaen-21-yl acetate belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Based on a literature review very few articles have been published on (1S,13S,21R)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-3(11),4(8),5,9,14,16,18-heptaen-21-yl acetate. |
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Structure | COC1=CC2=C(C=C1OC)[C@H]1[C@H](OC3=C4C=COC4=CC=C3C1=O)[C@@H](OC(C)=O)O2 InChI=1S/C22H18O8/c1-10(23)28-22-21-18(13-8-16(25-2)17(26-3)9-15(13)29-22)19(24)12-4-5-14-11(6-7-27-14)20(12)30-21/h4-9,18,21-22H,1-3H3/t18-,21+,22+/m1/s1 |
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Synonyms | Value | Source |
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(1S,13S,21R)-16,17-Dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0,.0,.0,]henicosa-3(11),4(8),5,9,14,16,18-heptaen-21-yl acetic acid | Generator |
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Chemical Formula | C22H18O8 |
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Average Mass | 410.3780 Da |
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Monoisotopic Mass | 410.10017 Da |
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IUPAC Name | (1S,13S,21R)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3,5,8,10,14(19),15,17-heptaen-21-yl acetate |
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Traditional Name | (1S,13S,21R)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3,5,8,10,14(19),15,17-heptaen-21-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1OC)[C@H]1[C@H](OC3=C4C=COC4=CC=C3C1=O)[C@@H](OC(C)=O)O2 |
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InChI Identifier | InChI=1S/C22H18O8/c1-10(23)28-22-21-18(13-8-16(25-2)17(26-3)9-15(13)29-22)19(24)12-4-5-14-11(6-7-27-14)20(12)30-21/h4-9,18,21-22H,1-3H3/t18-,21+,22+/m1/s1 |
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InChI Key | GIWGNNUIWNNCLX-COPCDDAFSA-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 rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Rotenoids |
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Direct Parent | Rotenones |
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Alternative Parents | |
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Substituents | - Rotenone or derivatives
- Isoflavanone
- Isoflavan
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Furan
- Ketone
- Carboxylic acid ester
- Acetal
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- 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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