| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 16:17:32 UTC |
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| Updated at | 2022-09-04 16:17:32 UTC |
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| NP-MRD ID | NP0197932 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione |
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| Description | 6-Amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 6-Amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione is a moderately basic compound (based on its pKa). |
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| Structure | COC1CC(O)C(OC)C2=C1C(=O)C1=C(O)C3=C4C(CC5=CC6=C(C(O)=C35)C(=O)N(N)C(C)=C6)OCOC4=C1O2 InChI=1S/C28H26N2O10/c1-9-4-10-5-11-6-14-17-19(15(11)21(32)16(10)28(35)30(9)29)23(34)20-22(33)18-13(36-2)7-12(31)24(37-3)26(18)40-27(20)25(17)39-8-38-14/h4-5,12-14,24,31-32,34H,6-8,29H2,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H26N2O10 |
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| Average Mass | 550.5200 Da |
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| Monoisotopic Mass | 550.15875 Da |
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| IUPAC Name | 6-amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione |
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| Traditional Name | 6-amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CC(O)C(OC)C2=C1C(=O)C1=C(O)C3=C4C(CC5=CC6=C(C(O)=C35)C(=O)N(N)C(C)=C6)OCOC4=C1O2 |
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| InChI Identifier | InChI=1S/C28H26N2O10/c1-9-4-10-5-11-6-14-17-19(15(11)21(32)16(10)28(35)30(9)29)23(34)20-22(33)18-13(36-2)7-12(31)24(37-3)26(18)40-27(20)25(17)39-8-38-14/h4-5,12-14,24,31-32,34H,6-8,29H2,1-3H3 |
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| InChI Key | JEPWIBXDSCLXAC-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | Xanthones |
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| Alternative Parents | |
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| Substituents | - Xanthone
- Naphthopyranone
- Phenanthrene
- Naphthopyran
- 1-naphthol
- Chromone
- Isoquinolone
- Naphthalene
- Isoquinoline
- Methylpyridine
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Pyridinone
- Pyran
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Vinylogous acid
- Lactam
- Secondary alcohol
- Azacycle
- Oxacycle
- Acetal
- Ether
- Dialkyl ether
- Polyol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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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