Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:09:48 UTC |
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Updated at | 2022-09-07 19:09:48 UTC |
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NP-MRD ID | NP0254872 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3s,4r,6as,6br,12as)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-3,4,4a,5,6,7,8,8a,10,11,12,12b-dodecahydro-2h-picene-1,10-diol |
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Description | (1R,2R,3S,4R,6aS,6bR,12aS)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-1,10-diol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. (1r,2r,3s,4r,6as,6br,12as)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-3,4,4a,5,6,7,8,8a,10,11,12,12b-dodecahydro-2h-picene-1,10-diol is found in Ilex kaushue. Based on a literature review very few articles have been published on (1R,2R,3S,4R,6aS,6bR,12aS)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-1,10-diol. |
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Structure | C[C@H]1[C@@H](C)C2CC[C@]3(C)C(C=CC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]34C)=C2[C@](C)(O)[C@@H]1C InChI=1S/C31H50O2/c1-18-19(2)21-12-16-29(7)22(26(21)31(9,33)20(18)3)10-11-24-28(6)15-14-25(32)27(4,5)23(28)13-17-30(24,29)8/h10-11,18-21,23-25,32-33H,12-17H2,1-9H3/t18-,19+,20+,21?,23?,24?,25?,28-,29+,30+,31+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H50O2 |
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Average Mass | 454.7390 Da |
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Monoisotopic Mass | 454.38108 Da |
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IUPAC Name | (1R,2R,3S,4R,6aS,6bR,12aS)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-1,10-diol |
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Traditional Name | (1R,2R,3S,4R,6aS,6bR,12aS)-1,2,3,4,6a,6b,9,9,12a-nonamethyl-3,4,4a,5,6,7,8,8a,10,11,12,12b-dodecahydro-2H-picene-1,10-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@@H](C)C2CC[C@]3(C)C(C=CC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]34C)=C2[C@](C)(O)[C@@H]1C |
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InChI Identifier | InChI=1S/C31H50O2/c1-18-19(2)21-12-16-29(7)22(26(21)31(9,33)20(18)3)10-11-24-28(6)15-14-25(32)27(4,5)23(28)13-17-30(24,29)8/h10-11,18-21,23-25,32-33H,12-17H2,1-9H3/t18-,19+,20+,21?,23?,24?,25?,28-,29+,30+,31+/m0/s1 |
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InChI Key | DYZIUNFQJFGHOI-HCHZMNDQSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Sesquiterpenoids |
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Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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