Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:18:51 UTC |
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Updated at | 2022-09-04 17:18:51 UTC |
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NP-MRD ID | NP0198800 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,5r,6r,9s,10s,11r,13r)-9-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecan-10-yl (2e)-2-methylbut-2-enoate |
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Description | CHEMBL251089 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2s,5r,6r,9s,10s,11r,13r)-9-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.0²,⁶.0¹¹,¹³]tetradecan-10-yl (2e)-2-methylbut-2-enoate is found in Ferula varia. Based on a literature review very few articles have been published on CHEMBL251089. |
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Structure | C\C=C(\C)C(=O)O[C@@H]1[C@@H]2CC[C@]3(C)[C@H](OC(=O)C(\C)=C\C)[C@@H]4O[C@@H]4C(=C)[C@H]3[C@@H]2OC1=O InChI=1S/C24H30O7/c1-7-11(3)21(25)30-18-14-9-10-24(6)15(17(14)29-23(18)27)13(5)16-19(28-16)20(24)31-22(26)12(4)8-2/h7-8,14-20H,5,9-10H2,1-4,6H3/b11-7-,12-8+/t14-,15+,16-,17-,18-,19-,20-,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H30O7 |
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Average Mass | 430.4970 Da |
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Monoisotopic Mass | 430.19915 Da |
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IUPAC Name | (1R,2S,5R,6R,9S,10S,11R,13R)-9-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-10-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1R,2S,5R,6R,9S,10S,11R,13R)-9-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-10-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@@H]1[C@@H]2CC[C@]3(C)[C@H](OC(=O)C(\C)=C\C)[C@@H]4O[C@@H]4C(=C)[C@H]3[C@@H]2OC1=O |
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InChI Identifier | InChI=1S/C24H30O7/c1-7-11(3)21(25)30-18-14-9-10-24(6)15(17(14)29-23(18)27)13(5)16-19(28-16)20(24)31-22(26)12(4)8-2/h7-8,14-20H,5,9-10H2,1-4,6H3/b11-7-,12-8+/t14-,15+,16-,17-,18-,19-,20-,24+/m1/s1 |
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InChI Key | ORFSKFGJTZHRTC-YGKZLXDHSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Oxepane
- Gamma butyrolactone
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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