Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 03:36:07 UTC |
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Updated at | 2021-07-15 16:55:23 UTC |
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NP-MRD ID | NP0006644 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Kibdelone C |
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Provided By | NPAtlas |
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Description | (10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-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. Kibdelone C is found in Kibdelosporangium. It was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on (10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione. |
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Structure | [H]OC1=C2C(=O)N(C(=C(Cl)C2=C(O[H])C2=C1C1=C(C(OC([H])([H])[H])=C3OC4=C(C(=O)C3=C1O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H28ClNO10 |
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Average Mass | 585.9900 Da |
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Monoisotopic Mass | 585.14017 Da |
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IUPAC Name | (10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione |
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Traditional Name | (10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,14-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=C(Cl)C2=C(C(O)=C3C(CCC4=C(OC)C5=C(C(O)=C34)C(=O)C3=C(O5)[C@H](O)C[C@@H](O)[C@H]3O)=C2O)C(=O)N1C |
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InChI Identifier | InChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1 |
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InChI Key | NEZGGHIIKFHZCZ-GIYNXVAASA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 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 | - Naphthopyranone
- Xanthone
- Naphthopyran
- Phenanthrene
- Chromone
- Isoquinolone
- 1-naphthol
- Isoquinoline
- Naphthalene
- Anisole
- Phenol ether
- Alkyl aryl ether
- Pyridinone
- Phenol
- Pyranone
- Aryl chloride
- Aryl halide
- Benzenoid
- Pyridine
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Lactam
- Polyol
- Ether
- Oxacycle
- Azacycle
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organohalogen compound
- Organochloride
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen 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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