Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 08:02:13 UTC |
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Updated at | 2022-09-05 08:02:13 UTC |
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NP-MRD ID | NP0210293 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
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Description | Cratoxyarborequinone A 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. 2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione is found in Cratoxylum sumatranum. Based on a literature review very few articles have been published on Cratoxyarborequinone A. |
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Structure | COC1=CC2=C(C(O)=C1C(CC(C)C)C1=C(OC\C=C(/C)CCC=C(C)C)C=C(O)C(C(=O)C3=CC=CC=C3)=C1O)C(=O)C1=C(O)C=C(C)C=C1C2=O InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+ |
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Synonyms | Not Available |
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Chemical Formula | C44H46O9 |
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Average Mass | 718.8430 Da |
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Monoisotopic Mass | 718.31418 Da |
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IUPAC Name | 2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C(O)=C1C(CC(C)C)C1=C(OC\C=C(/C)CCC=C(C)C)C=C(O)C(C(=O)C3=CC=CC=C3)=C1O)C(=O)C1=C(O)C=C(C)C=C1C2=O |
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InChI Identifier | InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+ |
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InChI Key | RVMDRFGVGIPJRT-PCLIKHOPSA-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 | |
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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
- Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- Aromatic monoterpenoid
- Monoterpenoid
- Phenoxy compound
- Benzoyl
- Anisole
- Aryl ketone
- Resorcinol
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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