Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:12:38 UTC |
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Updated at | 2022-09-09 22:12:39 UTC |
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NP-MRD ID | NP0291206 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,4as,6as,6br,8ar,9r,12as,12bs,14ar,14bs)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-3-one |
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Description | (1R,4R,4aS,6aS,6bR,8aR,9R,12aS,12bS,14aR,14bS)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4r,4as,6as,6br,8ar,9r,12as,12bs,14ar,14bs)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1h-picen-3-one is found in Phyllanthus muellerianus. Based on a literature review very few articles have been published on (1R,4R,4aS,6aS,6bR,8aR,9R,12aS,12bS,14aR,14bS)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one. |
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Structure | C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H](O)[C@]3(C)CC[C@]12C InChI=1S/C30H50O3/c1-18-19(31)15-20(32)24-26(18,4)10-9-21-28(24,6)12-14-30(8)22-16-25(2,3)17-23(33)27(22,5)11-13-29(21,30)7/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O3 |
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Average Mass | 458.7270 Da |
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Monoisotopic Mass | 458.37600 Da |
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IUPAC Name | (1R,4R,4aS,6aS,6bR,8aR,9R,12aS,12bS,14aR,14bS)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one |
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Traditional Name | (1R,4R,4aS,6aS,6bR,8aR,9R,12aS,12bS,14aR,14bS)-1,9-dihydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydro-1H-picen-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H](O)[C@]3(C)CC[C@]12C |
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InChI Identifier | InChI=1S/C30H50O3/c1-18-19(31)15-20(32)24-26(18,4)10-9-21-28(24,6)12-14-30(8)22-16-25(2,3)17-23(33)27(22,5)11-13-29(21,30)7/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1 |
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InChI Key | LPBCPQDJCNLUAJ-XEHUYYQPSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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