Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 16:07:23 UTC |
---|
Updated at | 2022-09-12 16:07:23 UTC |
---|
NP-MRD ID | NP0330609 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
---|
Description | 7-Hydroxy-3-(4-hydroxyphenyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one. |
---|
Structure | CC1OC(OC2=C3C(=O)C(=COC3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H20O9 |
---|
Average Mass | 416.3820 Da |
---|
Monoisotopic Mass | 416.11073 Da |
---|
IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
---|
Traditional Name | 7-hydroxy-3-(4-hydroxyphenyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1OC(OC2=C3C(=O)C(=COC3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-15-7-12(23)6-14-16(15)18(25)13(8-28-14)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3 |
---|
InChI Key | VFMRFSLRPVKHES-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Isoflavonoid O-glycosides |
---|
Direct Parent | Isoflavonoid O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Isoflavonoid-5-o-glycoside
- Isoflavonoid o-glycoside
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Pyran
- Benzenoid
- Vinylogous ester
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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 | |
---|