Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 14:27:53 UTC |
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Updated at | 2022-09-09 14:27:53 UTC |
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NP-MRD ID | NP0286044 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),3,5,8,11(15),13-heptaen-16-one |
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Description | Neo-tanshinlactone belongs to the class of organic compounds known as tanshinlactones and derivatives. These are oxasteroids with a structure containing an C-17 steroid skeleton, with two oxygen atoms replacing carbon atoms, and one C=O group. They all have one nitrogen atom at the 15-position. Some tanshinlactones have the second oxygen atom at the 11-position and a C=O group at the 12-position. Others have the second oxygen atom at the 12-position and a C=O group at the 11-position. 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),3,5,8,11(15),13-heptaen-16-one is found in Salvia castanea, Salvia digitaloides and Salvia miltiorrhiza. Neo-tanshinlactone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=COC2=C1C(=O)OC1=C3C=CC=C(C)C3=CC=C21 InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)20-17(18)14-10(2)8-19-16(13)14/h3-8H,1-2H3 |
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Synonyms | Value | Source |
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Neotanshinlactone | MeSH | neo-Tanschinlactone | ChEMBL | neo-Tashinlactone | ChEMBL |
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Chemical Formula | C17H12O3 |
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Average Mass | 264.2800 Da |
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Monoisotopic Mass | 264.07864 Da |
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IUPAC Name | 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9,11(15),13-heptaen-16-one |
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Traditional Name | 6,14-dimethyl-12,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9,11(15),13-heptaen-16-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=COC2=C1C(=O)OC1=C3C=CC=C(C)C3=CC=C21 |
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InChI Identifier | InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)20-17(18)14-10(2)8-19-16(13)14/h3-8H,1-2H3 |
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InChI Key | LGZUUBFLEYOEEX-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 tanshinlactones and derivatives. These are oxasteroids with a structure containing an C-17 steroid skeleton, with two oxygen atoms replacing carbon atoms, and one C=O group. They all have one nitrogen atom at the 15-position. Some tanshinlactones have the second oxygen atom at the 11-position and a C=O group at the 12-position. Others have the second oxygen atom at the 12-position and a C=O group at the 11-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Oxasteroids and derivatives |
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Direct Parent | Tanshinlactones and derivatives |
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Alternative Parents | |
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Substituents | - Tanshinlactone skeleton
- Angular furanocoumarin
- Furanocoumarin
- Naphthopyran
- Coumarin
- Benzopyran
- Naphthalene
- 1-benzopyran
- Furopyran
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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