Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:01:42 UTC |
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Updated at | 2022-09-09 22:01:42 UTC |
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NP-MRD ID | NP0291070 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,8,9-tris(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate |
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Description | AC1N9ZTR 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. 4,8,9-tris(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate is found in Taxus cuspidata and Taxus wallichiana. AC1N9ZTR is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC(O)C(=C)C2C(OC(C)=O)C3(CC(O)C(C)=C3C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C12C)C(C)(C)O InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H42O11 |
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Average Mass | 614.6880 Da |
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Monoisotopic Mass | 614.27271 Da |
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IUPAC Name | 4,8,9-tris(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-10-yl benzoate |
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Traditional Name | 4,8,9-tris(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-10-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC(O)C(=C)C2C(OC(C)=O)C3(CC(O)C(C)=C3C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C12C)C(C)(C)O |
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InChI Identifier | InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3 |
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InChI Key | VETCXRGMQJYOHM-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 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 | - 11(15->1)-abeotaxane diterpenoid
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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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