Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 23:12:24 UTC |
---|
Updated at | 2022-09-09 23:12:24 UTC |
---|
NP-MRD ID | NP0291923 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
---|
Description | 2-Hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]Octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate is found in Aspergillus foveolatus. Based on a literature review very few articles have been published on 2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁹]Octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate. |
---|
Structure | COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)OC1C=COC=C2C(O)C34SSSSC(N(C)C3=O)C(=O)N4C12 InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3 |
---|
Synonyms | Value | Source |
---|
2-Hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0,.0,]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid | Generator |
|
---|
Chemical Formula | C27H22N2O10S4 |
---|
Average Mass | 662.7200 Da |
---|
Monoisotopic Mass | 662.01573 Da |
---|
IUPAC Name | 2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
---|
Traditional Name | 2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)OC1C=COC=C2C(O)C34SSSSC(N(C)C3=O)C(=O)N4C12 |
---|
InChI Identifier | InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3 |
---|
InChI Key | GGRMGMVFFCJIEH-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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Diphenylethers |
---|
Direct Parent | Diphenylethers |
---|
Alternative Parents | |
---|
Substituents | - Diphenylether
- P-methoxybenzoic acid or derivatives
- Diaryl ether
- Alpha-amino acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Hydroxybenzaldehyde
- Thiodioxopiperazine
- Anisole
- Benzaldehyde
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Dioxopiperazine
- 2,5-dioxopiperazine
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- N-alkylpiperazine
- Phenol
- Aryl-aldehyde
- N-methylpiperazine
- 1,4-diazinane
- Piperazine
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Carboxylic acid ester
- Secondary alcohol
- Lactam
- Monocarboxylic acid or derivatives
- Ether
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carbonyl group
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Aldehyde
- Organic nitrogen 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 | |
---|