Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 18:36:34 UTC |
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Updated at | 2022-09-07 18:36:34 UTC |
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NP-MRD ID | NP0254445 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4ar,6ar,8ar,11s,12ar,12bs,14ar,14br)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl acetate |
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Description | (3R,4aR,6aR,8aR,11S,12aR,12bS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (3r,4ar,6ar,8ar,11s,12ar,12bs,14ar,14br)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl acetate is found in Phytolacca acinosa. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on (3R,4aR,6aR,8aR,11S,12aR,12bS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
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Structure | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4C[C@@](C)(CO)CC[C@]4(C)CC=C32)C1(C)C InChI=1S/C32H52O3/c1-21(34)35-26-12-16-30(6)22(27(26,2)3)10-14-31(7)23-9-13-29(5)18-17-28(4,20-33)19-25(29)32(23,8)15-11-24(30)31/h9,22,24-26,33H,10-20H2,1-8H3/t22-,24+,25+,26+,28-,29-,30-,31-,32+/m0/s1 |
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Synonyms | Value | Source |
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(3R,4AR,6ar,8ar,11S,12ar,12BS,14ar,14BR)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetic acid | Generator |
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Chemical Formula | C32H52O3 |
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Average Mass | 484.7650 Da |
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Monoisotopic Mass | 484.39165 Da |
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IUPAC Name | (3R,4aR,6aR,8aR,11S,12aR,12bS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate |
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Traditional Name | (3R,4aR,6aR,8aR,11S,12aR,12bS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4C[C@@](C)(CO)CC[C@]4(C)CC=C32)C1(C)C |
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InChI Identifier | InChI=1S/C32H52O3/c1-21(34)35-26-12-16-30(6)22(27(26,2)3)10-14-31(7)23-9-13-29(5)18-17-28(4,20-33)19-25(29)32(23,8)15-11-24(30)31/h9,22,24-26,33H,10-20H2,1-8H3/t22-,24+,25+,26+,28-,29-,30-,31-,32+/m0/s1 |
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InChI Key | LGQFGPFPSNYSDG-HJHGVJOXSA-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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
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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 | Sesterterpenoids |
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Direct Parent | Scalarane sesterterpenoids |
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Alternative Parents | |
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Substituents | - Scalarane sesterterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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