Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 15:58:44 UTC |
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Updated at | 2022-09-06 15:58:44 UTC |
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NP-MRD ID | NP0234120 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-1,3-dione |
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Description | AC1LD033 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-1,3-dione is found in Salacia chinensis. AC1LD033 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)CC(=O)C2C1(C)CC(O)C1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C InChI=1S/C30H48O3/c1-18-19(31)15-20(32)23-27(5)12-14-29(7)22-17-25(2,3)9-10-26(22,4)11-13-30(29,8)24(27)21(33)16-28(18,23)6/h18,21-24,33H,9-17H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O3 |
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Average Mass | 456.7110 Da |
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Monoisotopic Mass | 456.36035 Da |
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IUPAC Name | 6-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicene-1,3-dione |
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Traditional Name | 6-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-tetradecahydropicene-1,3-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)CC(=O)C2C1(C)CC(O)C1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C |
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InChI Identifier | InChI=1S/C30H48O3/c1-18-19(31)15-20(32)23-27(5)12-14-29(7)22-17-25(2,3)9-10-26(22,4)11-13-30(29,8)24(27)21(33)16-28(18,23)6/h18,21-24,33H,9-17H2,1-8H3 |
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InChI Key | GHYIARLQCDYHKZ-UHFFFAOYSA-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
- Hydroxysteroid
- 11-hydroxysteroid
- Steroid
- 1,3-diketone
- 1,3-dicarbonyl compound
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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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