Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 21:44:12 UTC |
---|
Updated at | 2022-09-05 21:44:13 UTC |
---|
NP-MRD ID | NP0220429 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-{[2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)phenyl]methyl}-6-ethyl-4-hydroxy-5-methylpyran-2-one |
---|
Description | 3-[[2,4-Dihydroxy-6-methoxy-5-(3-methyl-2-butenyl)-3-(2-methyl-1-oxopropyl)phenyl]-methyl]-6-ethyl-4-hydroxy-5-methyl-2 h -pyran-2-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3-{[2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)phenyl]methyl}-6-ethyl-4-hydroxy-5-methylpyran-2-one is found in Helichrysum cephaloideum. Based on a literature review very few articles have been published on 3-[[2,4-dihydroxy-6-methoxy-5-(3-methyl-2-butenyl)-3-(2-methyl-1-oxopropyl)phenyl]-methyl]-6-ethyl-4-hydroxy-5-methyl-2 h -pyran-2-one. |
---|
Structure | CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)=C2OC)C(=O)O1 InChI=1S/C25H32O7/c1-8-18-14(6)21(27)17(25(30)32-18)11-16-23(29)19(20(26)13(4)5)22(28)15(24(16)31-7)10-9-12(2)3/h9,13,27-29H,8,10-11H2,1-7H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H32O7 |
---|
Average Mass | 444.5240 Da |
---|
Monoisotopic Mass | 444.21480 Da |
---|
IUPAC Name | 3-{[2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)phenyl]methyl}-6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one |
---|
Traditional Name | 3-{[2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)-3-(2-methylpropanoyl)phenyl]methyl}-6-ethyl-4-hydroxy-5-methylpyran-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1=C(C)C(O)=C(CC2=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)=C2OC)C(=O)O1 |
---|
InChI Identifier | InChI=1S/C25H32O7/c1-8-18-14(6)21(27)17(25(30)32-18)11-16-23(29)19(20(26)13(4)5)22(28)15(24(16)31-7)10-9-12(2)3/h9,13,27-29H,8,10-11H2,1-7H3 |
---|
InChI Key | GYSWLFAWMXALPD-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Alkyl-phenylketones |
---|
Alternative Parents | |
---|
Substituents | - Alkyl-phenylketone
- Methoxyphenol
- Phenylpropane
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Aryl alkyl ketone
- Resorcinol
- Alkyl aryl ether
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxide
- Hydrocarbon derivative
- 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 | |
---|