Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 23:32:51 UTC |
---|
Updated at | 2022-09-09 23:32:51 UTC |
---|
NP-MRD ID | NP0292146 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
---|
Description | 7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one is found in Tephrosia tinctoria. 7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC=C(C=C1)C1=COC2=CC(OCC=C(C)CCC=C(C)C)=CC(O)=C2C1=O InChI=1S/C26H28O5/c1-17(2)6-5-7-18(3)12-13-30-21-14-23(27)25-24(15-21)31-16-22(26(25)28)19-8-10-20(29-4)11-9-19/h6,8-12,14-16,27H,5,7,13H2,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H28O5 |
---|
Average Mass | 420.5050 Da |
---|
Monoisotopic Mass | 420.19367 Da |
---|
IUPAC Name | 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one |
---|
Traditional Name | 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1)C1=COC2=CC(OCC=C(C)CCC=C(C)C)=CC(O)=C2C1=O |
---|
InChI Identifier | InChI=1S/C26H28O5/c1-17(2)6-5-7-18(3)12-13-30-21-14-23(27)25-24(15-21)31-16-22(26(25)28)19-8-10-20(29-4)11-9-19/h6,8-12,14-16,27H,5,7,13H2,1-4H3 |
---|
InChI Key | BCMWIEXPSAVRQD-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 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | O-methylated isoflavonoids |
---|
Direct Parent | 4'-O-methylisoflavones |
---|
Alternative Parents | |
---|
Substituents | - 4p-o-methylisoflavone
- Isoflavone
- Hydroxyisoflavonoid
- Chromone
- Monoterpenoid
- 1-benzopyran
- Bicyclic monoterpenoid
- Benzopyran
- Aromatic monoterpenoid
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
---|