Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 18:39:27 UTC |
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Updated at | 2022-09-03 18:39:27 UTC |
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NP-MRD ID | NP0180313 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3ar,9r)-9-hydroperoxy-1-isopropyl-3a-methyl-6,10-dimethylidene-3h,4h,7h,8h,9h,11h,12h-cyclopenta[11]annulene-2,5-dione |
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Description | CHEMBL465648 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3ar,9r)-9-hydroperoxy-1-isopropyl-3a-methyl-6,10-dimethylidene-3h,4h,7h,8h,9h,11h,12h-cyclopenta[11]annulene-2,5-dione is found in Clavularia inflata. Based on a literature review very few articles have been published on CHEMBL465648. |
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Structure | CC(C)C1=C2CCC(=C)[C@@H](CCC(=C)C(=O)C[C@]2(C)CC1=O)OO InChI=1S/C20H28O4/c1-12(2)19-15-8-6-14(4)18(24-23)9-7-13(3)16(21)10-20(15,5)11-17(19)22/h12,18,23H,3-4,6-11H2,1-2,5H3/t18-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | (3aR,9R)-9-hydroperoxy-3a-methyl-6,10-dimethylidene-1-(propan-2-yl)-2H,3H,3aH,4H,5H,6H,7H,8H,9H,10H,11H,12H-cyclopenta[11]annulene-2,5-dione |
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Traditional Name | (3aR,9R)-9-hydroperoxy-1-isopropyl-3a-methyl-6,10-dimethylidene-3H,4H,7H,8H,9H,11H,12H-cyclopenta[11]annulene-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2CCC(=C)[C@@H](CCC(=C)C(=O)C[C@]2(C)CC1=O)OO |
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InChI Identifier | InChI=1S/C20H28O4/c1-12(2)19-15-8-6-14(4)18(24-23)9-7-13(3)16(21)10-20(15,5)11-17(19)22/h12,18,23H,3-4,6-11H2,1-2,5H3/t18-,20-/m1/s1 |
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InChI Key | LYXNFJWTTHPWSB-UYAOXDASSA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Cyclic ketone
- Hydroperoxide
- Ketone
- Alkyl hydroperoxide
- Peroxol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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