| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 04:15:52 UTC |
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| Updated at | 2022-09-11 04:15:53 UTC |
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| NP-MRD ID | NP0309580 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,2',4,4'-tetrahydroxy-5,5',7,7'-tetramethoxy-3,3'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetrone |
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| Description | 2,2',4,4'-Tetrahydroxy-5,5',7,7'-tetramethoxy-3,3'-dimethyl-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone 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. 2,2',4,4'-tetrahydroxy-5,5',7,7'-tetramethoxy-3,3'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetrone is found in Senna siamea. 2,2',4,4'-Tetrahydroxy-5,5',7,7'-tetramethoxy-3,3'-dimethyl-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC(OC)=C2C(=O)C3=C(O)C(C)=C(O)C(C4=C(O)C(C)=C(O)C5=C4C(=O)C4=CC(OC)=CC(OC)=C4C5=O)=C3C(=O)C2=C1 InChI=1S/C34H26O12/c1-11-27(35)21(23-25(29(11)37)33(41)19-15(31(23)39)7-13(43-3)9-17(19)45-5)22-24-26(30(38)12(2)28(22)36)34(42)20-16(32(24)40)8-14(44-4)10-18(20)46-6/h7-10,35-38H,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H26O12 |
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| Average Mass | 626.5700 Da |
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| Monoisotopic Mass | 626.14243 Da |
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| IUPAC Name | 1-(2,4-dihydroxy-5,7-dimethoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-2,4-dihydroxy-5,7-dimethoxy-3-methyl-9,10-dihydroanthracene-9,10-dione |
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| Traditional Name | 1-(2,4-dihydroxy-5,7-dimethoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,4-dihydroxy-5,7-dimethoxy-3-methylanthracene-9,10-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(OC)=C2C(=O)C3=C(O)C(C)=C(O)C(C4=C(O)C(C)=C(O)C5=C4C(=O)C4=CC(OC)=CC(OC)=C4C5=O)=C3C(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C34H26O12/c1-11-27(35)21(23-25(29(11)37)33(41)19-15(31(23)39)7-13(43-3)9-17(19)45-5)22-24-26(30(38)12(2)28(22)36)34(42)20-16(32(24)40)8-14(44-4)10-18(20)46-6/h7-10,35-38H,1-6H3 |
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| InChI Key | VOLJYIMBTZICQJ-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 | |
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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 | - Hydroxyanthraquinone
- Biphenol
- Aryl ketone
- Phenol ether
- Anisole
- Phenol
- Alkyl aryl ether
- Vinylogous acid
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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