Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 02:09:45 UTC |
---|
Updated at | 2022-09-06 02:09:45 UTC |
---|
NP-MRD ID | NP0223933 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
---|
Description | Methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate is found in Podostictina pickeringii. Methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C=O)=C(O)C(C)=C2O)C(C)=C1OC InChI=1S/C22H24O8/c1-9-10(2)19(13(5)20(28-6)16(9)21(26)29-7)30-22(27)15-11(3)14(8-23)17(24)12(4)18(15)25/h8,24-25H,1-7H3 |
---|
Synonyms | Value | Source |
---|
Methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid | Generator |
|
---|
Chemical Formula | C22H24O8 |
---|
Average Mass | 416.4260 Da |
---|
Monoisotopic Mass | 416.14712 Da |
---|
IUPAC Name | methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
---|
Traditional Name | methyl 4-(3-formyl-4,6-dihydroxy-2,5-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1=C(C)C(C)=C(OC(=O)C2=C(C)C(C=O)=C(O)C(C)=C2O)C(C)=C1OC |
---|
InChI Identifier | InChI=1S/C22H24O8/c1-9-10(2)19(13(5)20(28-6)16(9)21(26)29-7)30-22(27)15-11(3)14(8-23)17(24)12(4)18(15)25/h8,24-25H,1-7H3 |
---|
InChI Key | ZHBJFQGELYBOFX-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Depsides and depsidones |
---|
Sub Class | Not Available |
---|
Direct Parent | Depsides and depsidones |
---|
Alternative Parents | |
---|
Substituents | - Depside backbone
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- O-methoxybenzoic acid or derivatives
- Benzoate ester
- Phenol ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- P-xylenol
- Xylenol
- Hydroxybenzaldehyde
- Benzoyl
- Phenoxy compound
- Anisole
- P-xylene
- M-cresol
- Xylene
- O-cresol
- Benzaldehyde
- Methoxybenzene
- Resorcinol
- Phenol ether
- Phenol
- Alkyl aryl ether
- Aryl-aldehyde
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Methyl ester
- Vinylogous acid
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Aldehyde
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
---|