Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 15:04:50 UTC |
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Updated at | 2022-09-04 15:04:50 UTC |
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NP-MRD ID | NP0196906 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate |
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Description | 6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 6-hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate is found in Luffa operculata. 6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC5OC6OC(CO)C(O)C(O)C6OC5(O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C38H56O13/c1-18(40)50-32(2,3)13-12-24(42)37(9,46)30-21(41)15-34(6)23-11-10-19-20(36(23,8)25(43)16-35(30,34)7)14-26-38(47,33(19,4)5)51-29-28(45)27(44)22(17-39)48-31(29)49-26/h10,12-13,20-23,26-31,39,41,44-47H,11,14-17H2,1-9H3 |
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Synonyms | Value | Source |
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6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0,.0,.0,.0,]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetic acid | Generator | 6-Hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetic acid | Generator |
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Chemical Formula | C38H56O13 |
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Average Mass | 720.8530 Da |
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Monoisotopic Mass | 720.37209 Da |
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IUPAC Name | 6-hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate |
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Traditional Name | 6-hydroxy-2-methyl-5-oxo-6-[3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1(25)-en-19-yl]hept-3-en-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC5OC6OC(CO)C(O)C(O)C6OC5(O)C4(C)C)C3(C)C(=O)CC12C |
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InChI Identifier | InChI=1S/C38H56O13/c1-18(40)50-32(2,3)13-12-24(42)37(9,46)30-21(41)15-34(6)23-11-10-19-20(36(23,8)25(43)16-35(30,34)7)14-26-38(47,33(19,4)5)51-29-28(45)27(44)22(17-39)48-31(29)49-26/h10,12-13,20-23,26-31,39,41,44-47H,11,14-17H2,1-9H3 |
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InChI Key | CCXHTWIKFXDCCF-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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Cucurbitacin glycosides |
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Alternative Parents | |
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Substituents | - Cucurbitacin glycoside skeleton
- Diterpene glycoside
- 22-oxosteroid
- 21-oxosteroid
- Steroid ester
- 20-hydroxysteroid
- Diterpenoid
- 3-hydroxysteroid
- 16-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 3-hydroxy-delta-5-steroid
- 11-oxosteroid
- Terpene glycoside
- Delta-5-steroid
- Acyloin
- Monosaccharide
- Para-dioxane
- Oxane
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Enone
- Cyclic alcohol
- Alpha-hydroxy ketone
- Hemiacetal
- Ketone
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Primary alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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