Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 06:56:38 UTC |
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Updated at | 2022-04-28 06:56:38 UTC |
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NP-MRD ID | NP0062262 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Julimycin B-II |
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Description | 18126-05-1 Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Julimycin B-II is found in Streptomyces shiodaensis nov. sp. Based on a literature review very few articles have been published on 18126-05-1. |
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Structure | C[C@@H](OC(C)=O)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=CC=C2C(=O)C3=C(C(=O)C[C@](C)(O)[C@@H]3[C@@H](C)OC(C)=O)C(=O)C2=C1O InChI=1S/C38H34O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-44,49-50H,11-12H2,1-6H3/t13-,14-,29-,30-,37+,38+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H34O14 |
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Average Mass | 714.6760 Da |
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Monoisotopic Mass | 714.19486 Da |
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IUPAC Name | (1R)-1-[(5S,5'S,6S,6'S)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate |
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Traditional Name | (1R)-1-[(5S,5'S,6S,6'S)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5H,5'H,7H,7'H-[2,2'-bianthracene]-5-yl]ethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](OC(C)=O)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=CC=C2C(=O)C3=C(C(=O)C[C@](C)(O)[C@@H]3[C@@H](C)OC(C)=O)C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C38H34O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-44,49-50H,11-12H2,1-6H3/t13-,14-,29-,30-,37+,38+/m1/s1 |
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InChI Key | JGYMCVKOAWXEOB-WNJJEIKJSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Neolignan skeleton
- 9,10-anthraquinone
- Anthraquinone
- Hydroxyanthraquinone
- Anthracene
- Quinone
- Aryl ketone
- Cyclohexenone
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen 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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