| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-27 23:55:21 UTC |
|---|
| Updated at | 2022-04-27 23:55:21 UTC |
|---|
| NP-MRD ID | NP0053157 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 6,8-Di-C-methylmyricetin 3,4'-dimethyl ether |
|---|
| Description | 6,8-Di-c-methylmyricetin 3,4'-dimethyl ether belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Thus, 6,8-di-c-methylmyricetin 3,4'-dimethyl ether is considered to be a flavonoid lipid molecule. 6,8-Di-C-methylmyricetin 3,4'-dimethyl ether is found in Alluaudia dumosa and Alluaudia humbertii. 6,8-Di-c-methylmyricetin 3,4'-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| Structure | COC1=C(O)C=C(C=C1O)C1=C(OC)C(=O)C2=C(O)C(C)=C(O)C(C)=C2O1 InChI=1S/C19H18O8/c1-7-13(22)8(2)16-12(14(7)23)15(24)19(26-4)17(27-16)9-5-10(20)18(25-3)11(21)6-9/h5-6,20-23H,1-4H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C19H18O8 |
|---|
| Average Mass | 374.3450 Da |
|---|
| Monoisotopic Mass | 374.10017 Da |
|---|
| IUPAC Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethyl-4H-chromen-4-one |
|---|
| Traditional Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(O)C=C(C=C1O)C1=C(OC)C(=O)C2=C(O)C(C)=C(O)C(C)=C2O1 |
|---|
| InChI Identifier | InChI=1S/C19H18O8/c1-7-13(22)8(2)16-12(14(7)23)15(24)19(26-4)17(27-16)9-5-10(20)18(25-3)11(21)6-9/h5-6,20-23H,1-4H3 |
|---|
| InChI Key | NTCHNMYCUMBOPY-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 | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | O-methylated flavonoids |
|---|
| Direct Parent | 4'-O-methylated flavonoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - 4p-methoxyflavonoid-skeleton
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3'-hydroxyflavonoid
- 3-methoxychromone
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Anisole
- Methoxybenzene
- Resorcinol
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen 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 | |
|---|