Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 01:05:53 UTC |
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Updated at | 2022-09-02 01:05:53 UTC |
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NP-MRD ID | NP0145821 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate |
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Description | [5,7,9,10,13-Pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]Pentadec-11-en-4-yl]methyl benzoate 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. [5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]pentadec-11-en-4-yl]methyl benzoate is found in Taxus mairei. Based on a literature review very few articles have been published on [5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]Pentadec-11-en-4-yl]methyl benzoate. |
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Structure | CC(=O)OC1CC2C(O)C3C(O)(COC(=O)C4=CC=CC=C4)C(CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)OC(C)=O InChI=1S/C37H48O14/c1-18-26(47-19(2)38)15-25-30(43)32-36(9,33(51-23(6)42)31(50-22(5)41)29(18)35(25,7)8)27(48-20(3)39)16-28(49-21(4)40)37(32,45)17-46-34(44)24-13-11-10-12-14-24/h10-14,25-28,30-33,43,45H,15-17H2,1-9H3 |
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Synonyms | Value | Source |
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[5,7,9,10,13-Pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0,]pentadec-11-en-4-yl]methyl benzoic acid | Generator |
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Chemical Formula | C37H48O14 |
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Average Mass | 716.7770 Da |
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Monoisotopic Mass | 716.30441 Da |
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IUPAC Name | [5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate |
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Traditional Name | [5,7,9,10,13-pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2C(O)C3C(O)(COC(=O)C4=CC=CC=C4)C(CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)OC(C)=O |
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InChI Identifier | InChI=1S/C37H48O14/c1-18-26(47-19(2)38)15-25-30(43)32-36(9,33(51-23(6)42)31(50-22(5)41)29(18)35(25,7)8)27(48-20(3)39)16-28(49-21(4)40)37(32,45)17-46-34(44)24-13-11-10-12-14-24/h10-14,25-28,30-33,43,45H,15-17H2,1-9H3 |
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InChI Key | QEHCTLITMBBFGI-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 | - Taxane diterpenoid
- Hexacarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Cyclitol or derivatives
- 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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