Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:44:08 UTC |
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Updated at | 2022-09-09 21:44:08 UTC |
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NP-MRD ID | NP0290860 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,8-dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one |
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Description | 4,8-Dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,8-dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one is found in Taiwania cryptomerioides. 4,8-Dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C2C(C(=O)CC3C(C)(CO)CCC(O)C23C)=C1O InChI=1S/C18H24O5/c1-17(9-19)7-6-14(21)18(2)10-4-5-12(23-3)16(22)15(10)11(20)8-13(17)18/h4-5,13-14,19,21-22H,6-9H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H24O5 |
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Average Mass | 320.3850 Da |
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Monoisotopic Mass | 320.16237 Da |
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IUPAC Name | 4,8-dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one |
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Traditional Name | 4,8-dihydroxy-1-(hydroxymethyl)-7-methoxy-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(C(=O)CC3C(C)(CO)CCC(O)C23C)=C1O |
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InChI Identifier | InChI=1S/C18H24O5/c1-17(9-19)7-6-14(21)18(2)10-4-5-12(23-3)16(22)15(10)11(20)8-13(17)18/h4-5,13-14,19,21-22H,6-9H2,1-3H3 |
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InChI Key | NXDPHEXBZKRMFI-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
- Hydrophenanthrene
- Phenanthrene
- Tetralin
- Anisole
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Cyclic alcohol
- Vinylogous acid
- Secondary alcohol
- Ketone
- Ether
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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