Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:13:23 UTC |
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Updated at | 2022-09-09 22:13:23 UTC |
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NP-MRD ID | NP0291215 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[5,7,8-trihydroxy-6-isopropyl-1-methyl-4-oxo-2-(prop-1-en-2-yl)-2,3-dihydronaphthalen-1-yl]propanoic acid |
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Description | 3-[5,7,8-Trihydroxy-1-methyl-4-oxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 3-[5,7,8-trihydroxy-6-isopropyl-1-methyl-4-oxo-2-(prop-1-en-2-yl)-2,3-dihydronaphthalen-1-yl]propanoic acid is found in Salvia candelabrum. 3-[5,7,8-Trihydroxy-1-methyl-4-oxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1=C(O)C(O)=C2C(C(=O)CC(C(C)=C)C2(C)CCC(O)=O)=C1O InChI=1S/C20H26O6/c1-9(2)11-8-12(21)15-16(20(11,5)7-6-13(22)23)19(26)18(25)14(10(3)4)17(15)24/h10-11,24-26H,1,6-8H2,2-5H3,(H,22,23) |
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Synonyms | Value | Source |
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3-[5,7,8-Trihydroxy-1-methyl-4-oxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoate | Generator |
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Chemical Formula | C20H26O6 |
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Average Mass | 362.4220 Da |
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Monoisotopic Mass | 362.17294 Da |
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IUPAC Name | 3-[5,7,8-trihydroxy-1-methyl-4-oxo-2-(prop-1-en-2-yl)-6-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid |
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Traditional Name | 3-[5,7,8-trihydroxy-6-isopropyl-1-methyl-4-oxo-2-(prop-1-en-2-yl)-2,3-dihydronaphthalen-1-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C(O)C(O)=C2C(C(=O)CC(C(C)=C)C2(C)CCC(O)=O)=C1O |
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InChI Identifier | InChI=1S/C20H26O6/c1-9(2)11-8-12(21)15-16(20(11,5)7-6-13(22)23)19(26)18(25)14(10(3)4)17(15)24/h10-11,24-26H,1,6-8H2,2-5H3,(H,22,23) |
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InChI Key | UJXCXNZYTUFKHP-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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Tetralins |
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Sub Class | Not Available |
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Direct Parent | Tetralins |
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Alternative Parents | |
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Substituents | - Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Vinylogous acid
- Ketone
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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