Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:06:08 UTC |
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Updated at | 2022-09-12 01:06:08 UTC |
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NP-MRD ID | NP0322368 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6r)-6-{1-[(1z,2s,3as,3bs,6s,9ar,9bs,11as)-2,6-dihydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-ylidene]ethyl}-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one |
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Description | (22R)-4beta,16beta,27-Trihydroxy-22,26-epoxyergosta-2,5,17(20),24-tetraene-1,26-dione belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (6r)-6-{1-[(1z,2s,3as,3bs,6s,9ar,9bs,11as)-2,6-dihydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-ylidene]ethyl}-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one is found in Withania aristata. Based on a literature review very few articles have been published on (22R)-4beta,16beta,27-Trihydroxy-22,26-epoxyergosta-2,5,17(20),24-tetraene-1,26-dione. |
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Structure | C\C([C@H]1CC(C)=C(CO)C(=O)O1)=C1\[C@@H](O)C[C@H]2[C@@H]3CC=C4[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C28H36O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20-23,29-31H,5,9-13H2,1-4H3/b25-15+/t16-,18+,20+,21+,22+,23-,27+,28-/m1/s1 |
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Synonyms | Value | Source |
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(22R)-4b,16b,27-Trihydroxy-22,26-epoxyergosta-2,5,17(20),24-tetraene-1,26-dione | Generator | (22R)-4Β,16β,27-trihydroxy-22,26-epoxyergosta-2,5,17(20),24-tetraene-1,26-dione | Generator |
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Chemical Formula | C28H36O6 |
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Average Mass | 468.5900 Da |
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Monoisotopic Mass | 468.25119 Da |
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IUPAC Name | (6R)-6-{1-[(1S,2R,6S,10S,11S,13S,14Z,15S)-6,13-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-14-ylidene]ethyl}-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one |
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Traditional Name | (6R)-6-{1-[(1S,2R,6S,10S,11S,13S,14Z,15S)-6,13-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-14-ylidene]ethyl}-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | C\C([C@H]1CC(C)=C(CO)C(=O)O1)=C1\[C@@H](O)C[C@H]2[C@@H]3CC=C4[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C |
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InChI Identifier | InChI=1S/C28H36O6/c1-14-11-23(34-26(33)17(14)13-29)15(2)25-22(31)12-20-16-5-6-19-21(30)7-8-24(32)28(19,4)18(16)9-10-27(20,25)3/h6-8,16,18,20-23,29-31H,5,9-13H2,1-4H3/b25-15+/t16-,18+,20+,21+,22+,23-,27+,28-/m1/s1 |
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InChI Key | GPNLSEVBFOXDFF-GUBMYHPBSA-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 | - 26-hydroxysteroid
- Steroid lactone
- Androstane-skeleton
- 4-hydroxysteroid
- Hydroxysteroid
- 1-oxosteroid
- Oxosteroid
- 16-beta-hydroxysteroid
- 16-hydroxysteroid
- Cyclohexenone
- Dihydropyranone
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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