Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 21:59:40 UTC |
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Updated at | 2022-09-04 21:59:40 UTC |
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NP-MRD ID | NP0202720 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,6,7,7,8,11-hexahydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-9,10-dihydrotetracene-5,12-dione |
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Description | 1,6,7,7,8,11-Hexahydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 1,6,7,7,8,11-hexahydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. |
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Structure | COC1C(C)OC(OC2C(OC)C(C)(O)C(O)(O)C3=C2C(O)=C2C(=O)C4=C(O)C=C(OC)C=C4C(=O)C2=C3O)C(OC)C1O InChI=1S/C29H34O15/c1-9-23(40-4)22(35)25(41-5)27(43-9)44-24-16-17(29(37,38)28(2,36)26(24)42-6)21(34)14-15(20(16)33)19(32)13-11(18(14)31)7-10(39-3)8-12(13)30/h7-9,22-27,30,33-38H,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H34O15 |
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Average Mass | 622.5760 Da |
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Monoisotopic Mass | 622.18977 Da |
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IUPAC Name | 1,6,7,7,8,11-hexahydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
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Traditional Name | 1,6,7,7,8,11-hexahydroxy-10-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,9-dimethoxy-8-methyl-9,10-dihydrotetracene-5,12-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1C(C)OC(OC2C(OC)C(C)(O)C(O)(O)C3=C2C(O)=C2C(=O)C4=C(O)C=C(OC)C=C4C(=O)C2=C3O)C(OC)C1O |
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InChI Identifier | InChI=1S/C29H34O15/c1-9-23(40-4)22(35)25(41-5)27(43-9)44-24-16-17(29(37,38)28(2,36)26(24)42-6)21(34)14-15(20(16)33)19(32)13-11(18(14)31)7-10(39-3)8-12(13)30/h7-9,22-27,30,33-38H,1-6H3 |
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InChI Key | IZQVNZLLMTWQNY-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Anthracyclines |
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Sub Class | Not Available |
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Direct Parent | Anthracyclines |
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Alternative Parents | |
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Substituents | - Anthracyclinone-skeleton
- Anthracycline
- Tetracenequinone
- 1,4-anthraquinone
- 9,10-anthraquinone
- Anthracene
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Tetralin
- Aryl ketone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- 1,1-diol
- Polyol
- Ether
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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