Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:53:13 UTC |
---|
Updated at | 2021-06-30 00:19:12 UTC |
---|
NP-MRD ID | NP0043490 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | kouitchenside A |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | CHEMBL2409387 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 A 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 CHEMBL2409387. |
---|
Structure | [H]OC1=C(OC([H])([H])[H])C2=C(OC3=C(C2=O)C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])=C1[H] InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H32O16 |
---|
Average Mass | 612.5370 Da |
---|
Monoisotopic Mass | 612.16903 Da |
---|
IUPAC Name | 2-hydroxy-1,5,6-trimethoxy-8-{[(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 |
---|
Traditional Name | 2-hydroxy-1,5,6-trimethoxy-8-{[(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 |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C(OC([H])([H])[H])C2=C(OC3=C(C2=O)C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])=C1[H] |
---|
InChI Identifier | InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1 |
---|
InChI Key | NCWXFEPNWDKNAA-OFRYIYKOSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Swertia kouitchensis | JEOL database | - Wan, L. -S., et al, J. Nat. Prod. 76, 1238 (2013)
|
|
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Xanthones |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- Xanthone
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Oxane
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Secondary alcohol
- Acetal
- Polyol
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|