Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-05-31 17:56:00 UTC |
---|
Updated at | 2022-05-31 17:56:00 UTC |
---|
NP-MRD ID | NP0138348 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-Deoxycajanin |
---|
Description | 3-(2,4-Dihydroxyphenyl)-7-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 3-(2,4-Dihydroxyphenyl)-7-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1O InChI=1S/C16H12O5/c1-20-10-3-5-12-15(7-10)21-8-13(16(12)19)11-4-2-9(17)6-14(11)18/h2-8,17-18H,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H12O5 |
---|
Average Mass | 284.2670 Da |
---|
Monoisotopic Mass | 284.06847 Da |
---|
IUPAC Name | 3-(2,4-dihydroxyphenyl)-7-methoxy-4H-chromen-4-one |
---|
Traditional Name | 3-(2,4-dihydroxyphenyl)-7-methoxychromen-4-one |
---|
CAS Registry Number | 7622-53-9 |
---|
SMILES | COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1O |
---|
InChI Identifier | InChI=1S/C16H12O5/c1-20-10-3-5-12-15(7-10)21-8-13(16(12)19)11-4-2-9(17)6-14(11)18/h2-8,17-18H,1H3 |
---|
InChI Key | JZOYQACMFLYEJG-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | O-methylated isoflavonoids |
---|
Direct Parent | 7-O-methylisoflavones |
---|
Alternative Parents | |
---|
Substituents | - 7-o-methylisoflavone
- Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
---|