Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 00:34:53 UTC |
---|
Updated at | 2022-09-10 00:34:53 UTC |
---|
NP-MRD ID | NP0292849 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3,5,7-trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxychromen-4-one |
---|
Description | 3,5,7-Trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 3,5,7-trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxychromen-4-one is found in Arnica acaulis. 3,5,7-Trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(C)C(O)=C1 InChI=1S/C17H14O7/c1-7-3-4-8(5-9(7)18)16-15(22)13(20)12-11(24-16)6-10(19)17(23-2)14(12)21/h3-6,18-19,21-22H,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H14O7 |
---|
Average Mass | 330.2920 Da |
---|
Monoisotopic Mass | 330.07395 Da |
---|
IUPAC Name | 3,5,7-trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxy-4H-chromen-4-one |
---|
Traditional Name | 3,5,7-trihydroxy-2-(3-hydroxy-4-methylphenyl)-6-methoxychromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(C)C(O)=C1 |
---|
InChI Identifier | InChI=1S/C17H14O7/c1-7-3-4-8(5-9(7)18)16-15(22)13(20)12-11(24-16)6-10(19)17(23-2)14(12)21/h3-6,18-19,21-22H,1-2H3 |
---|
InChI Key | NGTUMQICRQMYNT-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 flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavones |
---|
Direct Parent | Flavonols |
---|
Alternative Parents | |
---|
Substituents | - 3-hydroxyflavone
- 6-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Chromone
- 1-benzopyran
- Benzopyran
- O-cresol
- Anisole
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Ether
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
---|