Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:53:22 UTC |
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Updated at | 2021-06-30 00:19:12 UTC |
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NP-MRD ID | NP0043494 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | kouitchenside D |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL2409390 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. kouitchenside D is found in Swertia kouitchensis. It was first documented in 2013 (Wan, L. -S., et al.). Based on a literature review very few articles have been published on CHEMBL2409390. |
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Structure | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C([H])C4=C3C(=O)C3=C(O4)C(OC([H])([H])[H])=C([H])C([H])=C3OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] InChI=1S/C27H32O15/c1-35-10-6-14-17(21(31)18-12(36-2)4-5-13(37-3)25(18)40-14)15(7-10)41-27-24(34)22(32)20(30)16(42-27)9-39-26-23(33)19(29)11(28)8-38-26/h4-7,11,16,19-20,22-24,26-30,32-34H,8-9H2,1-3H3/t11-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H32O15 |
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Average Mass | 596.5380 Da |
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Monoisotopic Mass | 596.17412 Da |
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IUPAC Name | 3,5,8-trimethoxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one |
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Traditional Name | 3,5,8-trimethoxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C([H])C4=C3C(=O)C3=C(O4)C(OC([H])([H])[H])=C([H])C([H])=C3OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] |
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InChI Identifier | InChI=1S/C27H32O15/c1-35-10-6-14-17(21(31)18-12(36-2)4-5-13(37-3)25(18)40-14)15(7-10)41-27-24(34)22(32)20(30)16(42-27)9-39-26-23(33)19(29)11(28)8-38-26/h4-7,11,16,19-20,22-24,26-30,32-34H,8-9H2,1-3H3/t11-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1 |
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InChI Key | ZGNFNPROZXLZQC-IJEUNHHQSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Swertia kouitchensis | JEOL database | - Wan, L. -S., et al, J. Nat. Prod. 76, 1238 (2013)
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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 | - Phenolic glycoside
- Xanthone
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Oxane
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Secondary alcohol
- Oxacycle
- Ether
- Acetal
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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