Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 01:34:33 UTC |
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Updated at | 2022-09-08 01:34:34 UTC |
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NP-MRD ID | NP0259639 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2h-phenanthrene-1-carboxylate |
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Description | Methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2h-phenanthrene-1-carboxylate is found in Lycopus europaeus. Methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(C)CCC(OC(C)=O)C2(C)C1CC(O)C1=C2CCC(C)(C=C)C1O InChI=1S/C23H34O6/c1-7-21(3)10-8-14-18(19(21)26)15(25)12-16-22(4,20(27)28-6)11-9-17(23(14,16)5)29-13(2)24/h7,15-17,19,25-26H,1,8-12H2,2-6H3 |
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Synonyms | Value | Source |
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Methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid | Generator |
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Chemical Formula | C23H34O6 |
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Average Mass | 406.5190 Da |
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Monoisotopic Mass | 406.23554 Da |
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IUPAC Name | methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylate |
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Traditional Name | methyl 4-(acetyloxy)-7-ethenyl-8,9-dihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(C)CCC(OC(C)=O)C2(C)C1CC(O)C1=C2CCC(C)(C=C)C1O |
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InChI Identifier | InChI=1S/C23H34O6/c1-7-21(3)10-8-14-18(19(21)26)15(25)12-16-22(4,20(27)28-6)11-9-17(23(14,16)5)29-13(2)24/h7,15-17,19,25-26H,1,8-12H2,2-6H3 |
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InChI Key | IYGOTIYRJHDCQM-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Pimarane diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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