| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 10:01:30 UTC |
|---|
| Updated at | 2022-09-08 10:01:30 UTC |
|---|
| NP-MRD ID | NP0265879 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate |
|---|
| Description | 4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate is found in Campylospermum flavum. 4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OC(CO)C(O)C(O)C1OC(C)=O)C1=CC=C(O)C=C1 InChI=1S/C24H24O11/c1-10(26)33-24-21(31)20(30)17(9-25)35-23(24)19-16(32-2)8-14(29)18-13(28)7-15(34-22(18)19)11-3-5-12(27)6-4-11/h3-8,17,20-21,23-25,27,29-31H,9H2,1-2H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C24H24O11 |
|---|
| Average Mass | 488.4450 Da |
|---|
| Monoisotopic Mass | 488.13186 Da |
|---|
| IUPAC Name | 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate |
|---|
| Traditional Name | 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OC(CO)C(O)C(O)C1OC(C)=O)C1=CC=C(O)C=C1 |
|---|
| InChI Identifier | InChI=1S/C24H24O11/c1-10(26)33-24-21(31)20(30)17(9-25)35-23(24)19-16(32-2)8-14(29)18-13(28)7-15(34-22(18)19)11-3-5-12(27)6-4-11/h3-8,17,20-21,23-25,27,29-31H,9H2,1-2H3 |
|---|
| InChI Key | JQUDPNSJXPBHNN-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Phenol ethers |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Phenol ethers |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Propargyl-type 1,3-dipolar organic compound
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | |
|---|