| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 10:27:17 UTC |
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| Updated at | 2022-09-02 10:27:17 UTC |
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| NP-MRD ID | NP0153745 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,3s,4r,6s,10r,11r,12s,14s)-3,12,14-tris(acetyloxy)-10-hydroxy-7,11,16,16-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-1,7-dien-6-yl acetate |
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| Description | CHEMBL96337 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. (1e,3s,4r,6s,10r,11r,12s,14s)-3,12,14-tris(acetyloxy)-10-hydroxy-7,11,16,16-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-1,7-dien-6-yl acetate is found in Taxus wallichiana. Based on a literature review very few articles have been published on CHEMBL96337. |
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| Structure | CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2O)C1(C)C InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,26-,28-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H38O10 |
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| Average Mass | 534.6020 Da |
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| Monoisotopic Mass | 534.24650 Da |
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| IUPAC Name | (1E,3S,4R,6S,10R,11R,12S,14S)-3,12,14-tris(acetyloxy)-10-hydroxy-7,11,16,16-tetramethyl-9-oxotricyclo[9.3.1.1^{4,8}]hexadeca-1,7-dien-6-yl acetate |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2O)C1(C)C |
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| InChI Identifier | InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,26-,28-/m0/s1 |
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| InChI Key | OABRJXXTRSPEKZ-JBHCYJFQSA-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
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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