Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:58:49 UTC |
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Updated at | 2022-09-09 23:58:49 UTC |
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NP-MRD ID | NP0292445 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4s,4ar,4bs,5s,7r,8as,10s,10as)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-decahydro-2h-phenanthrene-4a-carbaldehyde |
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Description | Rubescensin V belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4s,4ar,4bs,5s,7r,8as,10s,10as)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-decahydro-2h-phenanthrene-4a-carbaldehyde is found in Isodon rubescens. Based on a literature review very few articles have been published on Rubescensin V. |
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Structure | CC1(C)CC[C@H](O)[C@@]2(C=O)[C@H]3[C@@H](O)C[C@@H](C[C@@H]3C(=O)[C@@H](O)[C@@H]12)C(=C)C=O InChI=1S/C20H28O6/c1-10(8-21)11-6-12-15(13(23)7-11)20(9-22)14(24)4-5-19(2,3)18(20)17(26)16(12)25/h8-9,11-15,17-18,23-24,26H,1,4-7H2,2-3H3/t11-,12+,13+,14+,15-,17-,18+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O6 |
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Average Mass | 364.4380 Da |
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Monoisotopic Mass | 364.18859 Da |
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IUPAC Name | (4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-tetradecahydrophenanthrene-4a-carbaldehyde |
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Traditional Name | (4S,4aR,4bS,5S,7R,8aS,10S,10aS)-4,5,10-trihydroxy-1,1-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-decahydro-2H-phenanthrene-4a-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC[C@H](O)[C@@]2(C=O)[C@H]3[C@@H](O)C[C@@H](C[C@@H]3C(=O)[C@@H](O)[C@@H]12)C(=C)C=O |
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InChI Identifier | InChI=1S/C20H28O6/c1-10(8-21)11-6-12-15(13(23)7-11)20(9-22)14(24)4-5-19(2,3)18(20)17(26)16(12)25/h8-9,11-15,17-18,23-24,26H,1,4-7H2,2-3H3/t11-,12+,13+,14+,15-,17-,18+,20+/m1/s1 |
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InChI Key | BBLXJVHZXQWCBK-UJHCRNOJSA-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
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Secondary alcohol
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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