| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 14:46:35 UTC |
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| Updated at | 2022-09-07 14:46:35 UTC |
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| NP-MRD ID | NP0251550 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,6,8,11-tetrahydroxy-2,8-dimethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydro-7h-tetracene-5,12-dione |
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| Description | 1,6,8,11-Tetrahydroxy-2,8-dimethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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 1,6,8,11-tetrahydroxy-2,8-dimethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. |
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| Structure | CC1OC(OC2CC(C)(O)CC3=C2C(O)=C2C(=O)C4=C(O)C(C)=CC=C4C(=O)C2=C3O)C(O)C(O)C1O InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H28O11 |
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| Average Mass | 516.4990 Da |
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| Monoisotopic Mass | 516.16316 Da |
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| IUPAC Name | 1,6,8,11-tetrahydroxy-2,8-dimethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
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| Traditional Name | 1,6,8,11-tetrahydroxy-2,8-dimethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydro-7H-tetracene-5,12-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC(OC2CC(C)(O)CC3=C2C(O)=C2C(=O)C4=C(O)C(C)=CC=C4C(=O)C2=C3O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3 |
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| InChI Key | KFOKBTLLYXTWHL-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 | - Anthracycline
- Anthracyclinone-skeleton
- Tetracenequinone
- 9,10-anthraquinone
- 1,4-anthraquinone
- Anthracene
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monosaccharide
- Oxane
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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