Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:39:29 UTC |
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Updated at | 2022-09-03 23:39:29 UTC |
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NP-MRD ID | NP0184507 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,4s,6s,7r)-7-hydroxy-8,8-dimethyl-1,4,6-tris(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)-2-oxatricyclo[4.3.1.0³,⁷]decane-9,10-dione |
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Description | CHEMBL4638958 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1r,3r,4s,6s,7r)-7-hydroxy-8,8-dimethyl-1,4,6-tris(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)-2-oxatricyclo[4.3.1.0³,⁷]decane-9,10-dione is found in Garcinia subelliptica. Based on a literature review very few articles have been published on CHEMBL4638958. |
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Structure | CC(C)C(=O)[C@@]12O[C@@]3(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H]1CC=C(C)C)[C@]2(O)C(C)(C)C3=O InChI=1S/C30H44O5/c1-18(2)11-12-22-17-27(15-13-19(3)4)25(33)28(16-14-20(5)6)24(32)26(9,10)30(27,34)29(22,35-28)23(31)21(7)8/h11,13-14,21-22,34H,12,15-17H2,1-10H3/t22-,27+,28+,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | (1R,3R,4S,6S,7R)-7-hydroxy-8,8-dimethyl-1,4,6-tris(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)-2-oxatricyclo[4.3.1.0^{3,7}]decane-9,10-dione |
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Traditional Name | (1R,3R,4S,6S,7R)-7-hydroxy-8,8-dimethyl-1,4,6-tris(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)-2-oxatricyclo[4.3.1.0^{3,7}]decane-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)[C@@]12O[C@@]3(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H]1CC=C(C)C)[C@]2(O)C(C)(C)C3=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-18(2)11-12-22-17-27(15-13-19(3)4)25(33)28(16-14-20(5)6)24(32)26(9,10)30(27,34)29(22,35-28)23(31)21(7)8/h11,13-14,21-22,34H,12,15-17H2,1-10H3/t22-,27+,28+,29-,30+/m0/s1 |
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InChI Key | IOYUJCMCZWLNAL-GMVATZDTSA-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Oxepane
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- 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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