Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 05:41:58 UTC |
---|
Updated at | 2022-04-28 05:41:58 UTC |
---|
NP-MRD ID | NP0060694 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl-6''-O-acetyl)glucoside |
---|
Description | (2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-2-{2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl-6''-O-acetyl)glucoside is found in Maclura tinctoria . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-2-{2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate. |
---|
Structure | CC(=O)OC[C@@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29+,30-,31+,32+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3R,4S,5S,6S)-6-[(Acetyloxy)methyl]-2-{2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
|
---|
Chemical Formula | C32H30O13 |
---|
Average Mass | 622.5790 Da |
---|
Monoisotopic Mass | 622.16864 Da |
---|
IUPAC Name | (2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-2-{2,3-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
Traditional Name | (2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-2-{2,3-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC[C@@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29+,30-,31+,32+/m0/s1 |
---|
InChI Key | MNTAKHYEMJWPAC-JOZGILIGSA-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 flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid o-glycoside
- 2'-hydroxychalcone
- Phenolic glycoside
- Cinnamylphenol
- Linear 1,3-diarylpropanoid
- Coumaric acid ester
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Phenoxy compound
- Aryl ketone
- Styrene
- Phenol ether
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|