Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 02:39:46 UTC |
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Updated at | 2022-09-05 02:39:47 UTC |
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NP-MRD ID | NP0206423 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2s,4r,4ar,6as,6br,8ar,9s,11r,12as,12bs,14ar,14bs)-2,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-3,10-dioxo-tetradecahydro-1h-picene-4a-carboxylate |
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Description | 2Beta,22beta-Dihydroxy-3,21-dioxo-29-norfriedelane-24-oic acid methyl ester belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. methyl (2s,4r,4ar,6as,6br,8ar,9s,11r,12as,12bs,14ar,14bs)-2,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-3,10-dioxo-tetradecahydro-1h-picene-4a-carboxylate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on 2beta,22beta-Dihydroxy-3,21-dioxo-29-norfriedelane-24-oic acid methyl ester. |
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Structure | COC(=O)[C@]12CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]1C[C@H](O)C(=O)[C@@H]2C InChI=1S/C30H46O6/c1-16-14-20-27(4,24(34)22(16)32)11-13-28(5)19-8-9-30(25(35)36-7)17(2)23(33)18(31)15-21(30)26(19,3)10-12-29(20,28)6/h16-21,24,31,34H,8-15H2,1-7H3/t16-,17+,18+,19+,20-,21+,24-,26-,27-,28-,29+,30+/m1/s1 |
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Synonyms | Value | Source |
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2b,22b-Dihydroxy-3,21-dioxo-29-norfriedelane-24-Oate methyl ester | Generator | 2b,22b-Dihydroxy-3,21-dioxo-29-norfriedelane-24-Oic acid methyl ester | Generator | 2beta,22beta-Dihydroxy-3,21-dioxo-29-norfriedelane-24-Oate methyl ester | Generator | 2Β,22β-dihydroxy-3,21-dioxo-29-norfriedelane-24-Oate methyl ester | Generator | 2Β,22β-dihydroxy-3,21-dioxo-29-norfriedelane-24-Oic acid methyl ester | Generator |
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Chemical Formula | C30H46O6 |
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Average Mass | 502.6920 Da |
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Monoisotopic Mass | 502.32944 Da |
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IUPAC Name | methyl (2S,4R,4aR,6aS,6bR,8aR,9S,11R,12aS,12bS,14aR,14bS)-2,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-3,10-dioxo-docosahydropicene-4a-carboxylate |
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Traditional Name | methyl (2S,4R,4aR,6aS,6bR,8aR,9S,11R,12aS,12bS,14aR,14bS)-2,9-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-3,10-dioxo-tetradecahydro-1H-picene-4a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@]12CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]1C[C@H](O)C(=O)[C@@H]2C |
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InChI Identifier | InChI=1S/C30H46O6/c1-16-14-20-27(4,24(34)22(16)32)11-13-28(5)19-8-9-30(25(35)36-7)17(2)23(33)18(31)15-21(30)26(19,3)10-12-29(20,28)6/h16-21,24,31,34H,8-15H2,1-7H3/t16-,17+,18+,19+,20-,21+,24-,26-,27-,28-,29+,30+/m1/s1 |
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InChI Key | MSVQOBXUOCLVIA-BRSPMVRESA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Cyclic alcohol
- Methyl ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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