Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:09:01 UTC |
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Updated at | 2022-09-07 06:09:01 UTC |
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NP-MRD ID | NP0245171 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethylpyran-3-one |
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Description | 2-[10-(5-Hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-[10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethylpyran-3-one is found in Cystoseira usneoides. 2-[10-(5-Hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(C)C=C(O)C=C1CC=C(C)CC(=O)C=C(C)CCCC1(C)OC(C)(C)C=CC1=O InChI=1S/C28H38O5/c1-19(9-8-13-28(6)25(31)12-14-27(4,5)33-28)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)32-7/h10,12,14-15,17-18,30H,8-9,11,13,16H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O5 |
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Average Mass | 454.6070 Da |
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Monoisotopic Mass | 454.27192 Da |
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IUPAC Name | 2-[10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one |
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Traditional Name | 2-[10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-2,6,6-trimethylpyran-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C)C=C(O)C=C1CC=C(C)CC(=O)C=C(C)CCCC1(C)OC(C)(C)C=CC1=O |
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InChI Identifier | InChI=1S/C28H38O5/c1-19(9-8-13-28(6)25(31)12-14-27(4,5)33-28)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)32-7/h10,12,14-15,17-18,30H,8-9,11,13,16H2,1-7H3 |
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InChI Key | MUZMJSXAAGKLOK-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
- Methoxyphenol
- 4-alkoxyphenol
- Phenoxy compound
- Anisole
- M-cresol
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Dihydropyranone
- Phenol
- Toluene
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Ketone
- Cyclic ketone
- Ether
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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