Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:47:07 UTC |
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Updated at | 2022-09-09 21:47:08 UTC |
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NP-MRD ID | NP0290898 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14-ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione |
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Description | 14-Ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 14-ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione is found in Fraxinus ornus. 14-Ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C1CC(=O)OCCC1=CC=C(O)C(OC3=CC=C(C=C3)C(O)COC2=O)=C1 InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H36O14 |
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Average Mass | 644.6260 Da |
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Monoisotopic Mass | 644.21051 Da |
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IUPAC Name | 14-ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione |
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Traditional Name | 14-ethylidene-4,22-dihydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione |
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CAS Registry Number | Not Available |
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SMILES | CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C1CC(=O)OCCC1=CC=C(O)C(OC3=CC=C(C=C3)C(O)COC2=O)=C1 |
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InChI Identifier | InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3 |
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InChI Key | DLYOKZZUSFCIKC-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Hexose monosaccharide
- Diaryl ether
- Glycosyl compound
- O-glycosyl compound
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Benzenoid
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Ether
- Primary alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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