Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 03:35:30 UTC |
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Updated at | 2022-04-29 03:35:30 UTC |
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NP-MRD ID | NP0082532 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-10-Deacetyltaxinine B |
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Description | 10-Deacetyltaxinine B belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (+)-10-Deacetyltaxinine B is found in Taxus canadensis and Taxus cuspidata . Based on a literature review very few articles have been published on 10-Deacetyltaxinine B. |
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Structure | CC(=O)O[C@H]1C[C@H](OC(=O)\C=C\C2=CC=CC=C2)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)C3(C)C InChI=1S/C35H42O10/c1-18-25(39)16-24-32(43-21(4)37)30-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)35(30,8)33(44-22(5)38)31(41)29(18)34(24,6)7/h9-15,24,26-27,30-33,41H,2,16-17H2,1,3-8H3/b15-14+/t24-,26-,27-,30-,31+,32+,33-,35+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H42O10 |
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Average Mass | 622.7110 Da |
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Monoisotopic Mass | 622.27780 Da |
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IUPAC Name | (1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9-tris(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9-tris(acetyloxy)-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@H](OC(=O)\C=C\C2=CC=CC=C2)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)C3(C)C |
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InChI Identifier | InChI=1S/C35H42O10/c1-18-25(39)16-24-32(43-21(4)37)30-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)35(30,8)33(44-22(5)38)31(41)29(18)34(24,6)7/h9-15,24,26-27,30-33,41H,2,16-17H2,1,3-8H3/b15-14+/t24-,26-,27-,30-,31+,32+,33-,35+/m0/s1 |
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InChI Key | TUEORTUUXYOYDZ-HHQRTLARSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. |
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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 | Taxanes and derivatives |
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Alternative Parents | |
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Substituents | - Taxane diterpenoid
- Tetracarboxylic acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Styrene
- Cyclohexenone
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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