Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:23:05 UTC |
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Updated at | 2022-09-12 01:23:05 UTC |
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NP-MRD ID | NP0322553 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1,5,19-trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosa-2(15),4(13),5,11-tetraen-9-yl}acetic acid |
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Description | 2-{1,5,19-Trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]Icosa-2(15),4(13),5,11-tetraen-9-yl}acetic acid belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review very few articles have been published on 2-{1,5,19-trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]Icosa-2(15),4(13),5,11-tetraen-9-yl}acetic acid. |
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Structure | CC1OC(CC(O)=O)CC2=CC3=C(C(O)=C12)C(=O)C1=C(C2CC(O)C1(O)C(C)O2)C3=O InChI=1S/C22H22O9/c1-7-15-9(3-10(30-7)5-14(24)25)4-11-16(20(15)27)21(28)18-17(19(11)26)12-6-13(23)22(18,29)8(2)31-12/h4,7-8,10,12-13,23,27,29H,3,5-6H2,1-2H3,(H,24,25) |
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Synonyms | Value | Source |
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2-{1,5,19-trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0,.0,.0,]icosa-2(15),4(13),5,11-tetraen-9-yl}acetate | Generator |
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Chemical Formula | C22H22O9 |
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Average Mass | 430.4090 Da |
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Monoisotopic Mass | 430.12638 Da |
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IUPAC Name | 2-{1,5,19-trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0^{2,15}.0^{4,13}.0^{6,11}]icosa-2(15),4(13),5,11-tetraen-9-yl}acetic acid |
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Traditional Name | {1,5,19-trihydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.0^{2,15}.0^{4,13}.0^{6,11}]icosa-2(15),4(13),5,11-tetraen-9-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(CC(O)=O)CC2=CC3=C(C(O)=C12)C(=O)C1=C(C2CC(O)C1(O)C(C)O2)C3=O |
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InChI Identifier | InChI=1S/C22H22O9/c1-7-15-9(3-10(30-7)5-14(24)25)4-11-16(20(15)27)21(28)18-17(19(11)26)12-6-13(23)22(18,29)8(2)31-12/h4,7-8,10,12-13,23,27,29H,3,5-6H2,1-2H3,(H,24,25) |
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InChI Key | QJOFRWDMXPKWGM-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 hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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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 | Hydroxyanthraquinones |
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Alternative Parents | |
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Substituents | - Isochromanequinone
- Hydroxyanthraquinone
- Benzoisochromanequinone
- Naphthopyranone
- Naphthopyran
- 2-benzopyran
- Naphthalene
- Isochromane
- Benzopyran
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Pyran
- Oxane
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Ketone
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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