| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 22:49:48 UTC |
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| Updated at | 2022-09-02 22:49:48 UTC |
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| NP-MRD ID | NP0164030 |
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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)-9,10-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(triethylsilyl)oxy]tricyclo[9.3.1.0³,⁸]pentadec-11-en-2-yl acetate |
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| Description | CHEMBL339830 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)-9,10-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(triethylsilyl)oxy]tricyclo[9.3.1.0³,⁸]pentadec-11-en-2-yl acetate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL339830. |
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| Structure | CC[Si](CC)(CC)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C InChI=1S/C32H50O8Si/c1-12-41(13-2,14-3)40-25-15-16-32(11)27(19(25)5)28(37-20(6)33)23-17-24(36)18(4)26(31(23,9)10)29(38-21(7)34)30(32)39-22(8)35/h23,25,27-30H,5,12-17H2,1-4,6-11H3/t23-,25-,27-,28+,29+,30-,32+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H50O8Si |
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| Average Mass | 590.8290 Da |
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| Monoisotopic Mass | 590.32750 Da |
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| IUPAC Name | (1R,2R,3R,5S,8R,9R,10R)-9,10-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(triethylsilyl)oxy]tricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate |
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| Traditional Name | (1R,2R,3R,5S,8R,9R,10R)-9,10-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(triethylsilyl)oxy]tricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC[Si](CC)(CC)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C |
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| InChI Identifier | InChI=1S/C32H50O8Si/c1-12-41(13-2,14-3)40-25-15-16-32(11)27(19(25)5)28(37-20(6)33)23-17-24(36)18(4)26(31(23,9)10)29(38-21(7)34)30(32)39-22(8)35/h23,25,27-30H,5,12-17H2,1-4,6-11H3/t23-,25-,27-,28+,29+,30-,32+/m0/s1 |
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| InChI Key | CLIVETVICYKYSS-QZMRLLAJSA-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
- Tricarboxylic acid or derivatives
- Cyclohexenone
- Trialkylheterosilane
- Carboxylic acid ester
- Ketone
- Silyl ether
- Cyclic ketone
- Carboxylic acid derivative
- Organoheterosilane
- Organic metalloid salt
- Organosilicon compound
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic 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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