Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 05:04:27 UTC |
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Updated at | 2022-09-11 05:04:27 UTC |
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NP-MRD ID | NP0310056 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)acetic acid |
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Description | CHEMBL3307117 belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. Based on a literature review very few articles have been published on CHEMBL3307117. |
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Structure | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CCN(CC(O)=O)C3=O)\C(CC[C@H]21)=C\OS(O)(=O)=O InChI=1S/C27H41NO7S/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34)/b19-17+/t20-,21-,22-,26+,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H41NO7S |
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Average Mass | 523.6900 Da |
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Monoisotopic Mass | 523.26037 Da |
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IUPAC Name | 2-(3-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid |
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Traditional Name | (3-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CCN(CC(O)=O)C3=O)\C(CC[C@H]21)=C\OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C27H41NO7S/c1-25(2)12-5-13-27(4)21(25)10-14-26(3)20(19(7-9-22(26)27)17-35-36(32,33)34)8-6-18-11-15-28(24(18)31)16-23(29)30/h11,17,20-22H,5-10,12-16H2,1-4H3,(H,29,30)(H,32,33,34)/b19-17+/t20-,21-,22-,26+,27-/m0/s1 |
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InChI Key | QCSNAPLPUTUYES-GYZFJBNPSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. |
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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 | Cheilanthane sesterterpenoids |
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Alternative Parents | |
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Substituents | - Cheilanthane sesterterpenoid
- Steroid
- Hydrophenanthrene
- Phenanthrene
- Alpha-amino acid or derivatives
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Tertiary carboxylic acid amide
- Organic sulfuric acid or derivatives
- Pyrroline
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Tertiary amine
- Amino acid
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organonitrogen compound
- Amine
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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