Record Information |
---|
Version | 2.0 |
---|
Created at | 2021-06-19 21:59:36 UTC |
---|
Updated at | 2021-06-29 23:58:51 UTC |
---|
NP-MRD ID | NP0030713 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-hydroxy-7,2',6'-trimethoxyflavone |
---|
Provided By | JEOL Database |
---|
Description | 2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-hydroxy-7,2',6'-trimethoxyflavone is found in Andrographis paniculata. 5-hydroxy-7,2',6'-trimethoxyflavone was first documented in 2003 ( Reddy, M. K., et al.). Based on a literature review very few articles have been published on 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one. |
---|
Structure | [H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H] InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H16O6 |
---|
Average Mass | 328.3200 Da |
---|
Monoisotopic Mass | 328.09469 Da |
---|
IUPAC Name | 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one |
---|
Traditional Name | 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H] |
---|
InChI Identifier | InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3 |
---|
InChI Key | SYNMHBLAWSMSHJ-UHFFFAOYSA-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 |
| Show more...
---|
Predicted Spectra |
---|
|
| Not Available |
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Andrographis paniculata | JEOL database | - Reddy, M. K., et al., Phytochemistry 62, 1271 (2003)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 7-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Dimethoxybenzene
- M-dimethoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
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 | |
---|