Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 21:34:54 UTC |
---|
Updated at | 2022-09-04 21:34:54 UTC |
---|
NP-MRD ID | NP0202376 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 6-{2,6-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal |
---|
Description | 6-{2,6-Dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. 6-{2,6-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal is found in Angelica keiskei. 6-{2,6-Dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(CCC=O)=CCC1=C(O)C=CC(C(=O)C=CC2=CC=C(O)C=C2)=C1O InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H22O5 |
---|
Average Mass | 366.4130 Da |
---|
Monoisotopic Mass | 366.14672 Da |
---|
IUPAC Name | 6-{2,6-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal |
---|
Traditional Name | 6-{2,6-dihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CCC=O)=CCC1=C(O)C=CC(C(=O)C=CC2=CC=C(O)C=C2)=C1O |
---|
InChI Identifier | InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3 |
---|
InChI Key | SXDGLCCGJJGJRY-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 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Linear 1,3-diarylpropanoids |
---|
Sub Class | Chalcones and dihydrochalcones |
---|
Direct Parent | 3-prenylated chalcones |
---|
Alternative Parents | |
---|
Substituents | - 3-prenylated chalcone
- 2'-hydroxychalcone
- Cinnamylphenol
- Cinnamic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Benzoyl
- Resorcinol
- Styrene
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Enone
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Vinylogous acid
- Alpha-hydrogen aldehyde
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 | |
---|