Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 03:40:44 UTC |
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Updated at | 2022-09-07 03:40:44 UTC |
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NP-MRD ID | NP0243186 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,5r,10r,11r,14r,15s,16r,22s)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]tetracosane-4,7,18-trione |
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Description | Ochraceolide C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Ochraceolide C. |
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Structure | C[C@]12CC3OC(=O)C(=C)[C@H]3[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C(=O)C[C@@]3(C)[C@]1(C)CC2 InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19?,20-,22-,23+,24+,27+,28-,29-,30-/m1/s1 |
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Synonyms | Value | Source |
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3,6-Dioxolup-20(29)-en-30,21alpha-olide | MeSH |
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Chemical Formula | C30H42O4 |
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Average Mass | 466.6620 Da |
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Monoisotopic Mass | 466.30831 Da |
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IUPAC Name | (1R,2R,5R,10R,11R,14R,15S,16R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]tetracosane-4,7,18-trione |
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Traditional Name | (1R,2R,5R,10R,11R,14R,15S,16R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]tetracosane-4,7,18-trione |
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CAS Registry Number | Not Available |
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SMILES | C[C@]12CC3OC(=O)C(=C)[C@H]3[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C(=O)C[C@@]3(C)[C@]1(C)CC2 |
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InChI Identifier | InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19?,20-,22-,23+,24+,27+,28-,29-,30-/m1/s1 |
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InChI Key | BZYBPXXQSABSLD-RCUGQCPPSA-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 lactone
- 2-oxosteroid
- Oxosteroid
- Steroid
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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