Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:33:49 UTC |
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Updated at | 2021-06-30 00:18:31 UTC |
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NP-MRD ID | NP0043055 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | kadcotrione A |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | (2Z,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. kadcotrione A is found in Kadsura coccinea. It was first documented in 2013 (Liang, C. -Q., et al.). Based on a literature review very few articles have been published on (2Z,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid. |
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Structure | [H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]1(C(=O)C(=C([H])[C@]2(O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] InChI=1S/C30H44O6/c1-18(9-8-10-19(2)26(34)35)21(31)13-15-28(6)23-12-11-22-27(4,5)24(32)14-16-29(22,7)30(23,36)17-20(3)25(28)33/h10,17-18,22-23,36H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18-,22+,23+,28-,29+,30+/m1/s1 |
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Synonyms | Value | Source |
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(2Z,6R)-9-[(1R,4AS,4BS,8ar,10as)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoate | Generator |
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Chemical Formula | C30H44O6 |
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Average Mass | 500.6760 Da |
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Monoisotopic Mass | 500.31379 Da |
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IUPAC Name | (2Z,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid |
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Traditional Name | (2Z,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]1(C(=O)C(=C([H])[C@]2(O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] |
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InChI Identifier | InChI=1S/C30H44O6/c1-18(9-8-10-19(2)26(34)35)21(31)13-15-28(6)23-12-11-22-27(4,5)24(32)14-16-29(22,7)30(23,36)17-20(3)25(28)33/h10,17-18,22-23,36H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18-,22+,23+,28-,29+,30+/m1/s1 |
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InChI Key | FXJGLOXSVVHTHY-GIYBKUJTSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Kadsura coccinea | JEOL database | - Liang, C. -Q., et al, J. Nat. Prod. 76, 2350 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Oxosteroids |
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Direct Parent | Oxosteroids |
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Alternative Parents | |
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Substituents | - 3-oxosteroid
- Hydroxysteroid
- 9-hydroxysteroid
- Oxosteroid
- 3-oxo-5-alpha-steroid
- Phenanthrene
- Hydrophenanthrene
- Medium-chain fatty acid
- Cyclohexenone
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Unsaturated fatty acid
- Fatty acid
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- 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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