Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:16:26 UTC |
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Updated at | 2022-09-12 16:16:26 UTC |
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NP-MRD ID | NP0330686 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(2z)-but-2-en-2-yl]-10-[(2s,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2r,4s,5s,6r)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione |
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Description | Isokidamycin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Isokidamycin. |
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Structure | C\C=C(\C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@@H]5C[C@@](C)([C@H](O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@H]1C[C@@H]([C@H](O)[C@@H](C)O1)N(C)C InChI=1S/C39H48N2O9/c1-11-17(2)26-15-25(42)29-18(3)12-23-31(37(29)50-26)36(46)32-30(35(23)45)21(27-14-24(40(7)8)33(43)19(4)48-27)13-22(34(32)44)28-16-39(6,41(9)10)38(47)20(5)49-28/h11-13,15,19-20,24,27-28,33,38,43-44,47H,14,16H2,1-10H3/b17-11-/t19-,20+,24+,27-,28+,33-,38-,39+/m1/s1 |
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Synonyms | |
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Chemical Formula | C39H48N2O9 |
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Average Mass | 688.8180 Da |
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Monoisotopic Mass | 688.33598 Da |
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IUPAC Name | 2-[(2Z)-but-2-en-2-yl]-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione |
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Traditional Name | 2-[(2Z)-but-2-en-2-yl]-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4S,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@@H]5C[C@@](C)([C@H](O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@H]1C[C@@H]([C@H](O)[C@@H](C)O1)N(C)C |
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InChI Identifier | InChI=1S/C39H48N2O9/c1-11-17(2)26-15-25(42)29-18(3)12-23-31(37(29)50-26)36(46)32-30(35(23)45)21(27-14-24(40(7)8)33(43)19(4)48-27)13-22(34(32)44)28-16-39(6,41(9)10)38(47)20(5)49-28/h11-13,15,19-20,24,27-28,33,38,43-44,47H,14,16H2,1-10H3/b17-11-/t19-,20+,24+,27-,28+,33-,38-,39+/m1/s1 |
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InChI Key | MFTJRTUKCOVIMD-AGLFGZBSSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Naphthopyranone
- Naphthopyran
- Chromone
- Benzopyran
- 1-benzopyran
- Aryl ketone
- Aralkylamine
- Phenol
- Pyranone
- Oxane
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Tertiary aliphatic amine
- Secondary alcohol
- Tertiary amine
- 1,2-aminoalcohol
- Ketone
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Ether
- Alcohol
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organooxygen compound
- 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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