| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 20:08:03 UTC |
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| Updated at | 2022-09-05 20:08:03 UTC |
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| NP-MRD ID | NP0219213 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,5s,8r,9r,10r)-2-(acetyloxy)-9,10-bis(benzoyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl benzoate |
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| Description | CHEMBL339932 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. (1r,2r,3r,5s,8r,9r,10r)-2-(acetyloxy)-9,10-bis(benzoyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl benzoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL339932. |
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| Structure | CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)CC[C@H](OC(=O)C4=CC=CC=C4)C(=C)[C@@H]13)C2(C)C InChI=1S/C43H44O9/c1-25-32(45)24-31-36(49-27(3)44)35-26(2)33(50-39(46)28-16-10-7-11-17-28)22-23-43(35,6)38(52-41(48)30-20-14-9-15-21-30)37(34(25)42(31,4)5)51-40(47)29-18-12-8-13-19-29/h7-21,31,33,35-38H,2,22-24H2,1,3-6H3/t31-,33-,35-,36+,37+,38-,43+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C43H44O9 |
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| Average Mass | 704.8160 Da |
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| Monoisotopic Mass | 704.29853 Da |
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| IUPAC Name | (1R,2R,3R,5S,8R,9R,10R)-2-(acetyloxy)-9,10-bis(benzoyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl benzoate |
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| Traditional Name | (1R,2R,3R,5S,8R,9R,10R)-2-(acetyloxy)-9,10-bis(benzoyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)CC[C@H](OC(=O)C4=CC=CC=C4)C(=C)[C@@H]13)C2(C)C |
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| InChI Identifier | InChI=1S/C43H44O9/c1-25-32(45)24-31-36(49-27(3)44)35-26(2)33(50-39(46)28-16-10-7-11-17-28)22-23-43(35,6)38(52-41(48)30-20-14-9-15-21-30)37(34(25)42(31,4)5)51-40(47)29-18-12-8-13-19-29/h7-21,31,33,35-38H,2,22-24H2,1,3-6H3/t31-,33-,35-,36+,37+,38-,43+/m0/s1 |
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| InChI Key | KEBZMHDMMYBUMR-CIHWGAIESA-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 | - Taxane diterpenoid
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Cyclohexenone
- Monocyclic benzene moiety
- Benzenoid
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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