Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:40:28 UTC |
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Updated at | 2022-09-07 19:40:28 UTC |
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NP-MRD ID | NP0255248 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4br,7r,8ar,10ar)-7-[(1s)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one |
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Description | (1S,2R,4bR,7R,8aR,10aR)-7-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-1,2,3,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-3-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1s,2r,4br,7r,8ar,10ar)-7-[(1s)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one is found in Juncus effusus. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on (1S,2R,4bR,7R,8aR,10aR)-7-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-1,2,3,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-3-one (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
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Structure | C[C@]1(CC[C@]2(C)[C@H](CC[C@@H]3C2=CC(=O)[C@H](O)[C@]3(C)CO)C1)[C@H](O)CO InChI=1S/C20H32O5/c1-18(16(24)10-21)6-7-19(2)12(9-18)4-5-13-14(19)8-15(23)17(25)20(13,3)11-22/h8,12-13,16-17,21-22,24-25H,4-7,9-11H2,1-3H3/t12-,13-,16-,17+,18-,19-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O5 |
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Average Mass | 352.4710 Da |
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Monoisotopic Mass | 352.22497 Da |
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IUPAC Name | (1S,2R,4bR,7R,8aR,10aR)-7-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-1,2,3,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-3-one |
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Traditional Name | (1S,2R,4bR,7R,8aR,10aR)-7-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@]1(CC[C@]2(C)[C@H](CC[C@@H]3C2=CC(=O)[C@H](O)[C@]3(C)CO)C1)[C@H](O)CO |
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InChI Identifier | InChI=1S/C20H32O5/c1-18(16(24)10-21)6-7-19(2)12(9-18)4-5-13-14(19)8-15(23)17(25)20(13,3)11-22/h8,12-13,16-17,21-22,24-25H,4-7,9-11H2,1-3H3/t12-,13-,16-,17+,18-,19-,20-/m1/s1 |
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InChI Key | UZAGBVGAZDIXDM-OEBCUHLTSA-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 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 | - Abietane diterpenoid
- Diterpenoid
- 12-oxosteroid
- Oxosteroid
- Phenanthrene
- Hydrophenanthrene
- Cyclohexenone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Primary alcohol
- Alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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